Information card for entry 2237303

Structure parameters

• Chemical name: 3-Benzyl-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C11 H13 N3 S
• Calculated formula: C11 H13 N3 S
• Title of publication: 3-Benzyl-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Karczmarzyk, Zbigniew; Pitucha, Monika; Wysocki, Waldemar; Pachuta-Stec, Anna; Stańczuk, Andrzej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o155 - o156
• a: 7.3731 ± 0.0005 Å
• b: 8.9408 ± 0.0019 Å
• c: 16.9936 ± 0.0008 Å
• α: 90°
• β: 91.892 ± 0.004°
• γ: 90°
• Cell volume: 1119.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1854
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes