Materials Data on H6CN2O3 by Materials Project

Abstract

CH6N2O3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 927397-39-5 molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N2- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms.