Information card for entry 2233771

Structure parameters

• Chemical name: 2-(4-Methylphenyl)-5-[({[5-(4-methylphenyl)-1,3,4-thiadiazol-2- yl]sulfanyl}methyl)sulfanyl]-1,3,4-thiadiazole
• Formula: C19 H16 N4 S4
• Calculated formula: C19 H16 N4 S4
• SMILES: s1c(nnc1SCSc1sc(nn1)c1ccc(cc1)C)c1ccc(C)cc1
• Title of publication: 2-(4-Methylphenyl)-5-[({[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl}methyl)sulfanyl]-1,3,4-thiadiazole
• Authors of publication: Wang, Yong; Zhang, Wen-ge; Wang, Yu-bo; Yu, Jing-wen; Zhou, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o851
• a: 16.8944 ± 0.0014 Å
• b: 4.1959 ± 0.0005 Å
• c: 27.107 ± 0.002 Å
• α: 90°
• β: 96.084 ± 0.008°
• γ: 90°
• Cell volume: 1910.7 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0921
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes