Materials Data on H8CIN5O3 by Materials Project
CN5H6O2H2OI crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules, two water molecules, and two CN5H6O2 clusters. In each CN5H6O2 cluster, C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. The N–N bond length is 1.35 Å. In the second N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fourth N1- site, N1- is bonded in a trigonal non-coplanar geometry to one N1- and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the fifth N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.