Materials Data on H2C3N2O3 by Materials Project

Abstract

C3H2N2O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four parabanic acid molecules. there are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.40 Å. The C–O bond length is 1.22 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.36 Å. The C–O bond length is 1.22 Å. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.37 Å. The C–O bond length is 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+3.33+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+3.33+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.