Information card for entry 2232134

Structure parameters

• Chemical name: <i>rac</i>-3-{4-[(4-Nitrobenzylidene)amino]-3-phenyl-5-sulfanylidene- 4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
• Formula: C30 H23 N5 O3 S
• Calculated formula: C30 H23 N5 O3 S
• SMILES: S=C1N(N=C(N1/N=C/c1ccc(N(=O)=O)cc1)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: <i>rac</i>-3-{4-[(4-Nitrobenzylidene)amino]-3-phenyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
• Authors of publication: Wang, Wei; Gao, Yan; Xu, Chao; Wu, Wen-peng; Liu, Qing-lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2727
• a: 13.3303 ± 0.0013 Å
• b: 21.832 ± 0.002 Å
• c: 9.2773 ± 0.0009 Å
• α: 90°
• β: 98.213 ± 0.003°
• γ: 90°
• Cell volume: 2672.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes