Materials Data on H7C2SNO by Materials Project

Abstract

C2NH7SO crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight (amino-hydroxy-methyl-$l^{4}-sulfanyl)methane molecules. there are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C site, C is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. N3- is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.54 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a 2-coordinate geometry to two C, one N3-, and one O2- atom. The S–O bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one S2- atom.