Information card for entry 2242299

Structure parameters

• Chemical name: 4-Amino-3-(thiophen-3-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C7 H8 N4 S2
• Calculated formula: C7 H8 N4 S2
• Title of publication: Crystal structure of 4-amino-3-(thiophen-3-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Vu Quoc, Trung; Nguyen Ngoc, Linh; Do Truc, Vy; Duong Khanh, Linh; Ha Manh, Hung; Thang Pham, Chien; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1389 - 1392
• a: 7.6904 ± 0.0004 Å
• b: 13.0429 ± 0.0007 Å
• c: 9.022 ± 0.0004 Å
• α: 90°
• β: 90.081 ± 0.002°
• γ: 90°
• Cell volume: 904.95 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes