PbCN2H3I3 crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to one C(1), one H(1), and two equivalent H(2) atoms. In the second N site, N(2) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) and one I(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one H(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Pb(1) atoms.
PbCN2H3I3 crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. Both Pb(1)-I(1) bond lengths are 3.32 Å. There are two shorter (3.27 Å) and two longer (3.30 Å) Pb(1)-I(2) bond lengths. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. The C(1)-N(1) bond length is 1.39 Å. The C(1)-N(2) bond length is 1.16 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to one C(1), one H(1), and two equivalent H(2) atoms. The N(1)-H(1) bond length is 1.08 Å. Both N(1)-H(2) bond lengths are 1.07 Å. In the second N site, N(2) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) and one I(1) atom. The H(1)-I(1) bond length is 2.38 Å. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one H(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Pb(1) atoms.