Materials Data on H9C3S2BrN2 by Materials Project

Abstract

C3H9(NS)2Br crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and one C3H9(NS)2 cluster. In the C3H9(NS)2 cluster, there are three inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. In the third C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.68 Å) N–S bond length. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.66 Å) N–S bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C+0.67+ and two N3- atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to two C+0.67+ and two N3- atoms.