Information card for entry 2229351

Structure parameters

• Chemical name: 1-(2-Benzoyl-1-phenylethyl)-4-[(2-hydroxy-1-naphthyl)methylideneamino]- 3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C34 H26 N4 O2 S
• Calculated formula: C34 H26 N4 O2 S
• SMILES: S=C1N(N=C(N1/N=C/c1c2ccccc2ccc1O)c1ccccc1)C(c1ccccc1)CC(=O)c1ccccc1
• Title of publication: 1-(2-Benzoyl-1-phenylethyl)-4-[(2-hydroxy-1-naphthyl)methylideneamino]-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Wang, Wei; Yao, Hong-guo; Gao, Yan; Zhang, Jing-jing; Jia, Xiao-yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o675
• a: 13.142 ± 0.003 Å
• b: 21.563 ± 0.004 Å
• c: 10.097 ± 0.002 Å
• α: 90°
• β: 99.22 ± 0.03°
• γ: 90°
• Cell volume: 2824.3 ± 1 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: 0.0599
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes