The crystal and molelcular structure of benzil bisthiosemicarbazonatocopper(II) and the antitumour mechanism of related compounds

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Abstract
The crystal structure of benzil bisthiosemicarbazonatocopper(II) was solved and refined to an R-value of 0.082. The dark red triclinic crystal has cell dimensions a = 960.8(4), b = 1090.7(6), c = 895.8(4) pm, .alpha. = 106.23.degree.(4), .beta. = 92.36.degree.(7), .gamma. = 99.50.degree.(7), and belongs to space group P.hivin.1 with 2 molecules/cell. The measured and calculated densities are 1.571 and 1.568 g/cm3, respectively, using C16H14CuN6S2 (MW 417.99). The Cu coordination is significantly non-planar. The 5 non-hydrogen atoms of each original thiosemicarbazide molecule lie close to planes set at a dihedral angle of 8.9.degree.. The fold is away from the origin and the neighboring molecule. Bond lengths to Cu are: Cu.sbd.S(1) = 223.7(3), Cu.sbd.S(2) = 223.4(3), Cu.sbd.N(13) = 197.1(6), Cu.sbd.N(23) = 197.0(7) pm. The bond angles at the Cu atom are S(1).sbd.Cu.sbd.S(2) = 108.62.degree.(9), N(13).sbd.Cu.sbd.N(23) = 81.1.degree.(3), N(13).sbd.Cu.sbd.S(1) = 85.1.degree.(2), and N(23).sbd.Cu.sbd.S(2) = 85.0.degree.(2). The 1st and 2nd phenyl rings are at 100.3.degree. and 93.0.degree. to the mean Cu coordination plane, which is at a perpendicular distance of 330 pm from a similar plane in the inverse molecule. Intermolecular double hydrogen bonding occurs at each side of the complex between the uncoordinated nitrogen atoms, thus linking the molecules into parallel ribbons.