Information card for entry 2229005

Structure parameters

• Chemical name: 4-Amino-1-(2-benzoyl-1-phenylethyl)-3-phenyl-1<i>H</i>-1,2,4-triazol- 5(4<i>H</i>)-thione
• Formula: C23 H20 N4 O S
• Calculated formula: C23 H20 N4 O S
• SMILES: S=C1N(N=C(N1N)c1ccccc1)C(c1ccccc1)CC(=O)c1ccccc1
• Title of publication: 4-Amino-1-(2-benzoyl-1-phenylethyl)-3-phenyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-thione
• Authors of publication: Song, Xiao-qiu; Ye, Lin; Wang, He-wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o347
• a: 9.4625 ± 0.0019 Å
• b: 11.34 ± 0.002 Å
• c: 11.655 ± 0.002 Å
• α: 111.8 ± 0.03°
• β: 111.01 ± 0.03°
• γ: 98.91 ± 0.03°
• Cell volume: 1022.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes