Information card for entry 2311181

Structure parameters

• Chemical name: 3-Benzhydryl-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Formula: C15 H12 N2 S2
• Calculated formula: C15 H12 N2 S2
• SMILES: S1C(=S)N(N=C1)C(c1ccccc1)c1ccccc1
• Title of publication: 3-Benzhydryl-1,3,4-thia-diazole-2(3H)-thione.
• Authors of publication: Thornton, Megan T.; Healy, Peter C.; Henderson, Luke C.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 9
• Pages of publication: o1407
• a: 9.1198 ± 0.0004 Å
• b: 15.4226 ± 0.0005 Å
• c: 10.7584 ± 0.0004 Å
• α: 90°
• β: 108.546 ± 0.005°
• γ: 90°
• Cell volume: 1434.6 ± 0.1 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.0526
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No