Materials Data on H5CN6Cl by Materials Project

Abstract

CN6H5Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight CN6H5Cl clusters. C4+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to one N+1.33- and two H1+ atoms. The N–N bond length is 1.38 Å. Both N–H bond lengths are 1.03 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted trigonal planar geometry to one C4+ and two N+1.33- atoms. The N–N bond length is 1.38 Å. In the fourth N+1.33- site, N+1.33- is bonded in a 2-coordinate geometry to one C4+, one N+1.33-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.05 Å. In the fifth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. The N–N bond length is 1.28 Å. In the sixth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.