Information card for entry 2242502

Structure parameters

• Chemical name: 4-Phenyl-3-(thiophen-3-yl-methyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C13 H11 N3 S2
• Calculated formula: C13 H11 N3 S2
• SMILES: S=C1N(C(=NN1)Cc1cscc1)c1ccccc1
• Title of publication: Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-yl-methyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Vu Quoc, Trung; Nguyen Ngoc, Linh; Do Ba, Dai; Pham Chien, Thang; Nguyen Huy, Hung; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 812 - 815
• a: 8.8257 ± 0.0008 Å
• b: 16.0776 ± 0.0016 Å
• c: 9.7437 ± 0.0009 Å
• α: 90°
• β: 116.383 ± 0.003°
• γ: 90°
• Cell volume: 1238.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0419
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes