Information card for entry 2237877

Structure parameters

• Chemical name: 4-Benzyl-3-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Formula: C13 H11 N3 S2
• Calculated formula: C13 H11 N3 S2
• SMILES: s1cccc1C1=NNC(=S)N1Cc1ccccc1
• Title of publication: 4-Benzyl-3-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Authors of publication: Al-Shehri, Mona M.; El-Emam, Ali A.; El-Brollosy, Nasser R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o697
• a: 13.422 ± 0.002 Å
• b: 6.167 ± 0.0007 Å
• c: 16.596 ± 0.002 Å
• α: 90°
• β: 111.972 ± 0.015°
• γ: 90°
• Cell volume: 1273.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes