Information card for entry 2228099

Structure parameters

• Chemical name: 5-Ethyl-5-methyl-4-phenyl-5<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-thione
• Formula: C11 H13 N3 S
• Calculated formula: C11 H13 N3 S
• SMILES: S=C1N(c2ccccc2)C(N=N1)(C)CC
• Title of publication: 5-Ethyl-5-methyl-4-phenyl-5<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-thione
• Authors of publication: Tan, Kong Wai; Maah, M. Jamil; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2224
• a: 17.962 ± 0.004 Å
• b: 17.962 Å
• c: 6.9992 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2258.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes