Powder X-ray investigation of 4,4′-diisocyano-3,3′-dimethylbiphenyl

Abstract

The title compound, C16H12N2, was investigated in a powder diffraction study and its structure refined utilizing the Rietveld Method. The molecule has approximate C2 symmetry. The dihedral angle between the rings is 25.6 (7)°. The crystal packing is consolidated by weak C—H...C[triple-bond]N hydrogen-bond-like contacts, which lead to the formation of a three-dimensional network. Further stabilization of the crystal structure is achived by weak non-covalent π–π interactions between aromatic rings, with a centroid–centroid distance of 3.839 (8) Å.