Information card for entry 8106751

Structure parameters

• Formula: C23 H20 N4 S
• Calculated formula: C23 H20 N4 S
• SMILES: S(c1n(/N=C/c2ccccc2)c(nn1)c1ccc(C)cc1)Cc1ccccc1
• Title of publication: (E)-N-benzylidene-3-(benzylthio)-5-p-tolyl-4H-1,2,4-triazol-4-amine, C23H20N4S
• Authors of publication: Ding, Qichun; Dai, Shudong; Guo, Hongxu; Zhang, Li-Xue
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 1009 - 1010
• a: 11.439 ± 0.003 Å
• b: 8.868 ± 0.002 Å
• c: 20.557 ± 0.005 Å
• α: 90°
• β: 104.542 ± 0.004°
• γ: 90°
• Cell volume: 2018.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No