CuC3N4H4 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form corner-sharing CuN4 tetrahedra. The Cu(1)-N(3) bond length is 1.96 Å. The Cu(1)-N(4) bond length is 1.99 Å. There is one shorter (1.99 Å) and one longer (2.18 Å) Cu(1)-N(1) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(3) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-N(3) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(1), one H(2), and one H(3) atom. The C(2)-H(1) bond length is 1.10 Å. The C(2)-H(2) bond length is 1.10 Å. The C(2)-H(3) bond length is 1.10 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(3), and one H(4) atom. The C(3)-N(3) bond length is 1.35 Å. The C(3)-H(4) bond length is 1.09 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one N(2) atom. The N(1)-N(2) bond length is 1.20 Å. In the second N site, N(2) is bonded in a linear geometry to one N(1) and one N(4) atom. The N(2)-N(4) bond length is 1.18 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(3) atom. In the fourth N site, N(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one N(2) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. Linkers: 1 Cc1cnc(C)cn1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 1.74 A, density 2.22 g/cm3, surface area 3581.99 m2/g, accessible volume 0.10 cm3/g