SEARCH · Engineering Papers
Results for “C-H”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Photolytic activation of Ni (II) X 2 L explains how Ni-mediated cross coupling begins
Nickel photocatalysis has recently become vital to organic synthesis, but how the Ni (II) X 2 L pre-catalyst (X = Cl, Br; L = bidentate ligand) becomes activated to Ni (I) XL has remained puzzling and is typically addressed on a case-by-case basis. Here, we reveal a general mechanism where light induces photolysis of the Ni (II) -X bond, either via direct excitation or triplet energy transfer. Photolysis produces Ni (I) XL and a halogen radical, X*. Subsequent hydrogen atom abstraction, often from the solvent, produces a C(sp 3 ) radical, R*, that recombines with Ni (I) to form organonickel(II) complexes, Ni (II) XRL. Rather than acting as a loss pathway, Ni (II) XRL behaves as a light-activated reservoir of Ni (I) via photolysis of the Ni (II) -C bond. These results explain the role of the solvent in protecting the catalyst from off-cycle dimerization, demonstrate that two photons are often required to drive the reaction, and show how tuning the ligand can control the concentration of active Ni (I) species.
Mechanistic investigation of the aerobic oxidation of 2-pyridylacetate coordinated to a Ru(ii) polypyridyl complex
A new ruthenium polypyridyl complex, [Ru(bpy) 2 (acpy)] + (acpy = 2-pyridylacetate, bpy = 2,2'-bipyridine), was synthesized and fully characterized. Distinct from the previously reported analog, [Ru(bpy) 2 (pic)] + (pic = 2-pyridylcarboxylate), the new complex is unstable under aerobic conditions and undergoes oxidation to yield the corresponding α-keto-2-pyridyl-acetate (acpyoxi) coordinated to the Ru II center. The reaction is one of the few examples of C–H activation at mild conditions using O 2 as the primary oxidant and can provide mechanistic insights with important implications for catalysis. Theoretical and experimental investigations of this aerobic oxidative transformation indicate that it takes place in two steps, first producing the α-hydroxo-2-pyridyl-acetate analog and then the final product. The observed rate constant for the first oxidation was in the order of 10 -2 h -1 . The reaction is hindered in the presence of coordinating solvents indicating the role of the metal center in the process. Theoretical calculations at the M06-L level of theory were performed for multiple reaction pathways in order to gain insights into the most probable mechanism. Our results= indicate that O 2 binding to [Ru(bpy) 2 (acpy)] + is favored by the relative instability of the six-ring chelate formed by the acpy ligand and the resulting Ru III -OO˙- superoxo is stabilized by the carboxylate group in the coordination sphere. C–H activation by this species involves high activation free energies (ΔG ‡ = 41.1 kcal mol -1 ), thus the formation of a diruthenium μ-peroxo intermediate, [(Ru III (bpy) 2 (O-acpy)) 2 O 2 ] 2+ via interaction of a second [Ru(bpy) 2 (acpy)] + was examined as an alternative pathway. The dimer yields two Ru IV =O centers with a low ΔG ‡ of 2.3 kcal mol -1 . The resulting Ru IV =O species can activate C–H bonds in acpy (ΔG ‡ = 23.1 kcal mol -1 ) to produce the coordinated α-hydroxo-2-pyridylacetate. Further oxidation of this intermediate leads to the α-keto-2-pyridyl-acetate product. The findings provide new insights into the mechanism of C–H activation catalyzed by transition-metal complexes using O 2 as the sole oxygen source.
Biocatalytic control of site-selectivity and chain length-selectivity in radical amino acid halogenases
Biocatalytic C–H activation has the potential to merge enzymatic and synthetic strategies for bond formation. Fe II /αKG-dependent halogenases are particularly distinguished for their ability both to control selective C–H activation as well as to direct group transfer of a bound anion along a reaction axis separate from oxygen rebound, enabling the development of new transformations. In this context, we elucidate the basis for the selectivity of enzymes that perform selective halogenation to yield 4-Cl-lysine (BesD), 5-Cl-lysine (HalB), and 4-Cl-ornithine (HalD), allowing us to probe how site-selectivity and chain length selectivity are achieved. We now report the crystal structure of the HalB and HalD, revealing the key role of the substrate-binding lid in positioning the substrate for C 4 vs C 5 chlorination and recognition of lysine vs ornithine. Targeted engineering of the substrate-binding lid further demonstrates that these selectivities can be altered or switched, showcasing the potential to develop halogenases for biocatalytic applications.
The Completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: exploring the halo occupation distribution model for emission line galaxies
We study the modelling of the halo occupation distribution (HOD) for the eBOSS DR16 emission line galaxies (ELGs). Motivated by previous theoretical and observational studies, we consider different physical effects that can change how ELGs populate haloes. We explore the shape of the average HOD, the fraction of satellite galaxies, their probability distribution function (PDF), and their density and velocity profiles. Our baseline HOD shape was fitted to a semi-analytical model of galaxy formation and evolution, with a decaying occupation of central ELGs at high halo masses. We consider Poisson and sub/super-Poissonian PDFs for satellite assignment. We model both Navarro–Frenk–White and particle profiles for satellite positions, also allowing for decreased concentrations. We model velocities with the virial theorem and particle velocity distributions. Additionally, we introduce a velocity bias and a net infall velocity. We study how these choices impact the clustering statistics while keeping the number density and bias fixed to that from eBOSS ELGs. The projected correlation function, w p , captures most of the effects from the PDF and satellites profile. The quadrupole, ξ 2 , captures most of the effects coming from the velocity profile. We find that the impact of the mean HOD shape is subdominant relative to the rest of choices. Here, we fit the clustering of the eBOSS DR16 ELG data under different combinations of the above assumptions. The catalogues presented here have been analysed in companion papers, showing that eBOSS RSD+BAO measurements are insensitive to the details of galaxy physics considered here. These catalogues are made publicly available.
Dark Energy Survey Year 3 results: Imprints of cosmic voids and superclusters in the Planck CMB lensing map
ABSTRACT The CMB lensing signal from cosmic voids and superclusters probes the growth of structure in the low-redshift cosmic web. In this analysis, we cross-correlated the Planck CMB lensing map with voids detected in the Dark Energy Survey Year 3 (Y3) data set (∼5000 deg2), expanding on previous measurements that used Y1 catalogues (∼1300 deg2). Given the increased statistical power compared to Y1 data, we report a 6.6σ detection of negative CMB convergence (κ) imprints using approximately 3600 voids detected from a redMaGiC luminous red galaxy sample. However, the measured signal is lower than expected from the MICE N-body simulation that is based on the ΛCDM model (parameters Ωm = 0.25, σ8 = 0.8), and the discrepancy is associated mostly with the void centre region. Considering the full void lensing profile, we fit an amplitude $A_{\kappa }=\kappa _{{\rm DES}}/\kappa _{{\rm MICE}}$ to a simulation-based template with fixed shape and found a moderate 2σ deviation in the signal with Aκ ≈ 0.79 ± 0.12. We also examined the WebSky simulation that is based on a Planck 2018 ΛCDM cosmology, but the results were even less consistent given the slightly higher matter density fluctuations than in MICE. We then identified superclusters in the DES and the MICE catalogues, and detected their imprints at the 8.4σ level; again with a lower-than-expected Aκ = 0.84 ± 0.10 amplitude. The combination of voids and superclusters yields a 10.3σ detection with an Aκ = 0.82 ± 0.08 constraint on the CMB lensing amplitude, thus the overall signal is 2.3σ weaker than expected from MICE.
Materials Data on H34C19 by Materials Project
(CH3)3C5H7(CH)4(CH2)7 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight methane molecules, fourteen methane molecules, six methane molecules, and two neopentane molecules.
Materials Data on HC2 by Materials Project
C2H crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two coronene molecules. there are twelve inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the second C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. All C–C bond lengths are 1.43 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.42 Å. In the fourth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. Both C–C bond lengths are 1.43 Å. In the fifth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the seventh C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.43 Å. In the eighth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.42 Å. In the ninth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the tenth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. Both C–C bond lengths are 1.43 Å. In the eleventh C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the twelfth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom.
Materials Data on H2C by Materials Project
CH2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four methane molecules. C2- is bonded in a distorted water-like geometry to two equivalent H1+ atoms. Both C–H bond lengths are 1.10 Å. H1+ is bonded in a single-bond geometry to one C2- atom.
Materials Data on HC2 by Materials Project
C2H crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two C2H ribbons oriented in the (0, 1, 0) direction. there are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. There is two shorter (1.41 Å) and one longer (1.47 Å) C–C bond length. In the second C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to two equivalent C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. H1+ is bonded in a single-bond geometry to one C+0.50- atom.
Materials Data on HC by Materials Project
CH is alpha-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four methane molecules. C is bonded in a distorted single-bond geometry to one H atom. The C–H bond length is 1.10 Å. H is bonded in a single-bond geometry to one C atom.
Materials Data on HC by Materials Project
CH crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four isobutene molecules. there are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.40 Å) and one longer (1.51 Å) C–C bond length. In the second C site, C is bonded in a distorted water-like geometry to one C and two equivalent H atoms. Both C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C and one H atom. The C–H bond length is 1.09 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom.
Materials Data on HC3 by Materials Project
C3H crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one C3H ribbon oriented in the (1, 0, 0) direction. there are six inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to two equivalent C+0.33- and one H1+ atom. Both C–C bond lengths are 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to two equivalent C+0.33- and one H1+ atom. Both C–C bond lengths are 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. The C–C bond length is 1.45 Å. In the fourth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. Both C–C bond lengths are 1.42 Å. In the fifth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. The C–C bond length is 1.45 Å. In the sixth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom.
Materials Data on HC6 by Materials Project
C6H crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one C6H ribbon oriented in the (1, 0, 0) direction. there are six inequivalent C+0.17- sites. In the first C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There are a spread of C–C bond distances ranging from 1.40–1.44 Å. In the second C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There are a spread of C–C bond distances ranging from 1.42–1.44 Å. In the third C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the fourth C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to two equivalent C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. In the sixth C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. H1+ is bonded in a single-bond geometry to one C+0.17- atom.
Materials Data on H2C3 by Materials Project
C3H2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules. there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to three C+0.67- atoms. The C–C bond length is 1.48 Å. H1+ is bonded in a single-bond geometry to one C+0.67- atom.
Materials Data on H4C by Materials Project
CH4 is Silicon tetrafluoride structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two methane molecules. C4- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All C–H bond lengths are 1.10 Å. H1+ is bonded in a single-bond geometry to one C4- atom.
Materials Data on H4C7 by Materials Project
C7H4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two 1,1'-(1,8-naphthylene)bispyrene molecules. there are forty-two inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. There is one shorter (1.37 Å) and one longer (1.44 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the third C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There are a spread of C–C bond distances ranging from 1.39–1.50 Å. In the fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the sixth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the seventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the eighth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the ninth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the tenth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the eleventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.45 Å) and one longer (1.50 Å) C–C bond length. In the twelfth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. In the thirteenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) C–C bond length. In the fourteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the sixteenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the seventeenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the eighteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the nineteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the twentieth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the twenty-first C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the twenty-second C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the twenty-third C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the twenty-fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the twenty-fifth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the twenty-sixth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the twenty-seventh C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the twenty-eighth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. In the twenty-ninth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.40 Å. In the thirtieth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the thirty-first C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirty-second C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. Both C–C bond lengths are 1.43 Å. In the thirty-third C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the thirty-fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the thirty-fifth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the thirty-sixth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the thirty-seventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the thirty-eighth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirty-ninth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fortieth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the forty-first C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the forty-second C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom.
Materials Data on H8C5 by Materials Project
(CH)2(CH2)3 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of eight methane molecules and twelve methane molecules.