Materials Data on H9C5NO5 by Materials Project

Abstract

(CH3)3CC(O)OONO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,9-tetraoxazecan-8-one molecules. there are five inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.41 Å) and one longer (1.44 Å) C–O bond length. In the second C+0.80+ site, C+0.80+ is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There is one shorter (1.41 Å) and one longer (1.45 Å) C–O bond length. In the third C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.24 Å) and one longer (1.37 Å) C–O bond length. In the fourth C+0.80+ site, C+0.80+ is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.40 Å) and one longer (1.45 Å) C–O bond length. In the fifth C+0.80+ site, C+0.80+ is bonded to one N3-, two H1+, and one O2- atom to form corner-sharing CH2NO tetrahedra. The C–N bond length is 1.45 Å. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. N3- is bonded in a trigonal planar geometry to two C+0.80+ and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.80+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.80+ atoms.