Molecular Crystals and Liquid Crystals, Vol.403, 15-22, 2003
Role of weak interactions in the structure of 3-(alpha,alpha'-dibromomethyl)benzyl 1-4 benzotriazole (DBT)
3-(alpha,alpha'-Dibromomethyl)benzyl 1-4 benzotriazole, C14H11Br2Ni3, F.W. = 381.08, triclinic, P (1) over bar, alpha = 8.411(1)Angstrom, b = 9.008(1), c = 9.714(1)Angstrom, alpha = 97.74(1)degrees, beta = 103.11(1)degrees, gamma = 101.62(1)degrees, V = 689.4(1)Angstrom(3), Z = 2, D-cal = 1.836 Mgm(-3), mu = 7.364 mm(-1), lambda(CuKalpha) = 1.5418Angstrom, final R1 and wR2 are 0.0538 and 0.1383, respectively. The title compound is a precursor for the macroligand stilbenobenzotriazolophane. Unusual short bond length in the benzotriazole ring suggests the delocalization effect on the bonding. Intermolecular C-H ... pi, C-H ... Br, and some face-to-face pi-pi interactions play a role in stabilizing the delocalized form. The molecules in the unit cell are stabilized by C-H ... N type of interactions in addition to van der Waals forces.