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NOCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydroxylamine, n-chloro- molecules. N3+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.14 Å. The N–Cl bond length is 2.12 Å. O2- is bonded in a single-bond geometry to one N3+ atom. Cl1- is bonded in a distorted single-bond geometry to one N3+ atom.
NOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NOCl clusters. N3+ is bonded in a single-bond geometry to one O2- and two equivalent Cl1- atoms. The N–O bond length is 1.14 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) N–Cl bond lengths. O2- is bonded in a single-bond geometry to one N3+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent N3+ atoms.