Materials Data on H5CSN2ClO4 by Materials Project

Abstract

NH2CNH3SO4Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and two CNH3SO4Cl clusters. In each CNH3SO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to one N1+, one S2-, and one O2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. The C–O bond length is 1.36 Å. N1+ is bonded in a distorted single-bond 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 N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.95 Å. The H–O bond length is 1.06 Å. S2- is bonded in a water-like geometry to one C4+ and one H1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Cl1- atom. The O–Cl bond length is 1.66 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.