Materials Data on HC4NCl2O3 by Materials Project

Abstract

C3NHO3ClCCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethane molecules and four C3NHO3Cl clusters. In each C3NHO3Cl cluster, there are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.22 Å) and one longer (1.37 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.43 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.37 Å. The C–Cl bond length is 1.69 Å. N3- is bonded in a trigonal planar geometry to two C+2.50+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C+2.50+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. Cl1- is bonded in a single-bond geometry to one C+2.50+ atom.