Crystal Structure and Spectroscopic Studies of Diphenylcarbazide Acetonitrile Solvate,(PhNHNH)2C=O C

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The title compound (PhNHNH)2C=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 P21/n with a = 5.7818(2), b = 15.320(1), c = 17.469(1) A。, v = 97.476(1)o, V = 1534.2(1) A。3, Mr = 283.34 (C15H17N5O), Z = 4, Dc = 1.227 g/cm3 , F(000) = 600, μ = 0.082 mm-1, R = 0.0561 and wR = 0.1538. The total reflections were 8214 and the independent ones were 2624 (Rint = 0.0559), of which 1756 were observed with I > 2(I). 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)o, 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.
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