Information card for entry 2235168

Structure parameters

• Chemical name: 3-Ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C4 H7 N3 S
• Calculated formula: C4 H7 N3 S
• Title of publication: 3-Ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Jing, Bi; Du, Yuao-Chao; Zhu, Ai-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1802
• a: 5.0922 ± 0.001 Å
• b: 6.7526 ± 0.0014 Å
• c: 8.6578 ± 0.0017 Å
• α: 90°
• β: 90.17 ± 0.03°
• γ: 90°
• Cell volume: 297.7 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes