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

Abstract

Key indicators: powder X-ray study; T = 298 K; mean (C-C) = 0.020 Å; R factor = 0.016; wR factor = 0.021; data-to-parameter ratio = 35.4.The title compound, C 16 H 12 N 2 , 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-HÁ Á ÁC N hydrogenbond-like contacts, which lead to the formation of a threedimensional network. Further stabilization of the crystal structure is achived by weak non-covalent -interactions between aromatic rings, with a centroid-centroid distance of 3.839 (8) Å . Related literature

Investigation of optical nonlinearity of 3,3′-dimethylbiphenyl 4,4′-diamine and 4,4′-diisocyano-3,3′-dimethylbiphenyl using a Z-scan technique

“…The starting material 4,4 0 -diamino-3,3 0 -dimethylbiphenyl (I) (otolidine) was purchased from Fluka and used as received, while 4,4 0 -diisocyano-3,3 0 -dimethylbiphenyl (II) was prepared and characterized according to earlier published work [16]. The molecular structure of 3,3 0 -dimethylbiphenyl 4,4 0 -diamine (I) and 4,4 0 -diisocyano-3,3 0 -dimethylbiphenyl (II) is shown in Fig.…”