Materials Data on H6CN3ClO by Materials Project

Abstract

CN3H6OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four CN3H6OCl ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a trigonal planar geometry to two N+2.33- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal non-coplanar geometry to one N+2.33- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in an L-shaped geometry to two H1+ atoms.