Information card for entry 2230409

Structure parameters

• Chemical name: 4-{(4-Chlorophenyl)[4-(4-methylphenyl)-1,2,3-selenadiazol-5-yl]methyl}-4,5,6,7- tetrahydro-1,2,3-benzoselenadiazole
• Formula: C22 H19 Cl N4 Se2
• Calculated formula: C22 H19 Cl N4 Se2
• Title of publication: 4-{(4-Chlorophenyl)[4-(4-methylphenyl)-1,2,3-selenadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
• Authors of publication: Muthukumaran, J.; Nishandhini, M.; Chitra, S.; Muthusubramanian, S.; Manisankar, P.; Bhattacharya, Suman; Krishna, R.; Jeyakanthan, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1421 - o1422
• a: 9.7226 ± 0.0018 Å
• b: 12.969 ± 0.004 Å
• c: 17.69 ± 0.003 Å
• α: 90°
• β: 100.959 ± 0.019°
• γ: 90°
• Cell volume: 2189.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes