X-Ray crystal structure of the Dye 2,4,6-Tricyano-4'-N,N-diethylaminoazobenzene

The crystal structure and molecular conformation of 2,4,6-tricyano-4'-N,N-diethylaminoazobenzene (C₁₉H₁₆N₆, mol. wt. 328.4a.m.u.) has been determined from X-ray diffraction data: monoclinic P2₁/c, a = 9.302(7)Å, b = 8.733(5)Å, c = 20.98(1) Å, β = 94.93(6)°, V = 1699(2)ų, Z = 4, D_c = 1.284gem^?3, F(000) = 688, λ(MoKα) = 0-71069Å, μ(MoKα) = 0.76cm^?1. The structure was solved by MULTAN andrefined by full-matrix least-squares toR = 0.050 for 1358 independent observed reflections. The azobenzene skeleton is planar to within 0.12Å. Most significant bonding data are: NN, 1.286(4) Å; mean C-N (azo) 1.383(4) Å; mean C-C (cyano) 1.439(5) Å; mean CN 1.146(5)Å; NN-C, 112.8(2)° and 115.9(2)°; N-C-C (cis relative to NN) 127.6(2)° and 124.3(2)° ; N- C- C(trans) 115.2(2)° and 117.7(2)°.