DOI: 10.17188/1277422
title: Materials Data on H13(C5N)2 by Materials Project

description: C4H5H21(C4N)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four isobutene molecules and four H21(C4N)4 clusters. In each H21(C4N)4 cluster, there are sixteen inequivalent C+0.70- sites. In the first C+0.70- site, C+0.70- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.70- site, C+0.70- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.70- site, C+0.70- is bonded in a distorted single-bond geometry to one C+0.70- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the fourth C+0.70- site, C+0.70- is bonded in a distorted trigonal non-coplanar geometry to one C+0.70- and three H1+ atoms. The C–C bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. In the fifth C+0.70- site, C+0.70- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C+0.70- site, C+0.70- is bonded in a trigonal planar geometry to three C+0.70- atoms. Both C–C bond lengths are 1.40 Å. In the seventh C+0.70- site, C+0.70- is bonded in a distorted single-bond geometry to one C+0.70- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the eighth C+0.70- site, C+0.70- is bonded in a distorted trigonal planar geometry to two C+0.70- and one N3- atom. The C–C bond length is 1.41 Å. The C–N bond length is 1.40 Å. In the ninth C+0.70- site, C+0.70- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the tenth C+0.70- site, C+0.70- is bonded in a distorted trigonal planar geometry to two C+0.70- and one N3- atom. The C–C bond length is 1.41 Å. The C–N bond length is 1.40 Å. In the eleventh C+0.70- site, C+0.70- is bonded in a distorted single-bond geometry to two C+0.70- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the twelfth C+0.70- site, C+0.70- is bonded in a distorted trigonal planar geometry to two C+0.70- and one H1+ atom. The C–H bond length is 1.09 Å. In the thirteenth C+0.70- site, C+0.70- is bonded in a distorted bent 120 degrees geometry to one C+0.70- and two N3- atoms. The C–C bond length is 1.52 Å. There is one shorter (1.30 Å) and one longer (1.37 Å) C–N bond length. In the fourteenth C+0.70- site, C+0.70- is bonded in a distorted bent 120 degrees geometry to one C+0.70- and two N3- atoms. There is one shorter (1.30 Å) and one longer (1.37 Å) C–N bond length. In the fifteenth C+0.70- site, C+0.70- is bonded in a distorted single-bond geometry to one C+0.70- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixteenth C+0.70- site, C+0.70- is bonded in a distorted single-bond geometry to one C+0.70- and one H1+ atom. The C–H bond length is 1.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.70- atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+0.70- atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+0.70- atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three C+0.70- atoms. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.70- atom.