Crystal and molecular structure of 4-(N,N-dimethylamino) benzaldehyde thiosemicarbazone |
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Authors: | D Chattopadhyay S K Mazumdar T Banerjee Thomas C W Mak |
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Institution: | (1) Crystallography and Molecular Biology Division, Saha Institute of Nuclear Physics, Sector I, Block AF, Bidhannagar, 700 064 Calcutta, India;(2) Department of Physics, University of Calcutta, 92, A. P. C. Road, 700 009 Calcutta, India;(3) Department of Chemistry, The Chinese University of Hong Kong, Shatin New Territories, Hong Kong |
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Abstract: | 4-(N,N-Dimethylamino)benzaldehyde thiosemicarbazone, C10H14N4S, has been prepared. The crystal structure has been determined from X-ray diffractometer data byMultan 78. The crystals are triclinic:P¯1,a=8.532(1),b=9.391(1),c=15.592(4) Å,=73.81(2),=79.59(2), =82.85(2)°,Z=4, finalR=0.033 for 2198 observed reflections. Atomic charge densities have been calculated by the CNDO/2 method. The S and hydrazinic N atoms in both molecules in the asymmetric unit are in thetrans configuration. The crystal structure is stabilized by N-HS hydrogen bonds. The net negative charge on the hydrazinic N atom, calculated by the CNDO/2 method, is decreased as compared to those in some 4-phenylthiosemicarbazide derivatives. |
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