Information card for entry 2231399

Structure parameters

• Chemical name: 3-{4-[(4-Methoxybenzylidene)amino]-3-phenyl-5-sulfanylidene-4,5-dihydro- 1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
• Formula: C31 H26 N4 O2 S
• Calculated formula: C31 H26 N4 O2 S
• SMILES: S=C1N(N=C(N1N=Cc1ccc(OC)cc1)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: 3-{4-[(4-Methoxybenzylidene)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; Liu, Qing-lei; Gao, Yan; Jia, Xiao-yu; Zhang, Jing-jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2534
• a: 6.0131 ± 0.0012 Å
• b: 13.94 ± 0.002 Å
• c: 31.49 ± 0.004 Å
• α: 90°
• β: 92.007 ± 0.006°
• γ: 90°
• Cell volume: 2638 ± 0.7 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: 0.0829
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes