Information card for entry 2231167

Structure parameters

• Chemical name: 3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-4-phenyl-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C20 H23 N3 S
• Calculated formula: C20 H23 N3 S
• SMILES: S=C1N(c2ccccc2)C(=NN1)C(c1ccc(cc1)CC(C)C)C
• Title of publication: 3-{1-[4-(2-Methylpropyl)phenyl]ethyl}-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Manjunath, K.; Prasad, D. Jagadeesh; Poojary, Boja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1943
• a: 6.3249 ± 0.0002 Å
• b: 12.4958 ± 0.0005 Å
• c: 12.9125 ± 0.0004 Å
• α: 77.649 ± 0.001°
• β: 78.133 ± 0.001°
• γ: 76.551 ± 0.001°
• Cell volume: 956.44 ± 0.06 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes