Materials Data on H12C4S2BrNO by Materials Project

Abstract

C4NH12S2OBr crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four C4NH12S2O clusters. In each C4NH12S2O cluster, there are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- 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 1.79 Å. In the second C+0.50- site, C+0.50- 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. N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent C+0.50- and one N3- atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to two equivalent C+0.50-, one N3-, and one O2- atom. The S–O bond length is 1.46 Å. O2- is bonded in a single-bond geometry to one S2- atom.