Materials Data on H3CSN2 by Materials Project

Abstract

CN2H3S crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.78 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in a distorted water-like geometry to one C4+ and one H1+ atom.