Crystal structure and spectroscopic studies of diphenylcarbazide acetonitrile solvate, (PhNHNH)2C=O•CH3CN

The title compound (PhNHNH)(2)C=O.CH3CN has been prepared and characterized by elemental analysis and IR spectrum studies. The single-crystal X-ray structure determination of the title compound was carried out. It crystallizes in the monoclinic system, space group P2(1)/n with a = 5,7818(2), b = 15.320(1), c = 17.469(1) Angstrom, beta = 97.476(1)degrees, V = 1534.2(1) Angstrom(3), M-r = 283.34 (C15H17N5O), Z = 4, D-c = 1.227 g/cm(3), F(000) = 600, mu = 0.082 mm(-1), R = 0.0561 and wR = 0.1538. The total reflections were 8214 and the independent ones were 2624 (R-int = 0.0559), of which 1756 were observed with 1 > 2sigma(1). The torsion angles of the important groups (C(6)-N(1)N(2)-C(7) and C(7)-N(3)-N(4)-C(8)) are 68.3(3) and 93.3(3)degrees, respectively. In the crystal lattice, the molecules form a network structure through hydrogen bonds. The crystal structure is stabilized by N-H...N and N-H...O hydrogen bonds. FT-IR spectra clearly show there exist acetonitrile molecules in the crystal lattice.