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(C3N2)8H2 is alpha carbon monoxide-like structured and crystallizes in the tetragonal P4mm space group. The structure is zero-dimensional and consists of one hydrogen molecule and one C3N2 cluster. In the C3N2 cluster, C+1.92+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. N3- is bonded in a trigonal planar geometry to three equivalent C+1.92+ atoms.
C3N2 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one C3N2 cluster. C2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms.
C3N2 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one C3N2 cluster. C2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms.
(C3N2)2(I)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methenamine molecules and four I clusters. In each I cluster, there are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.87 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 2.90 Å. In the third I1- site, I1- is bonded in a linear geometry to two I1- atoms.