Information card for entry 2229353

Structure parameters

• Chemical name: 1,4-Bis[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]butane
• Formula: C20 H18 N4 S4
• Calculated formula: C20 H18 N4 S4
• SMILES: C(CSc1nnc(s1)c1ccccc1)CCSc1nnc(s1)c1ccccc1
• Title of publication: 1,4-Bis[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]butane
• Authors of publication: Li, Shao-feng; Zhang, Jing-jing; Jia, Xiao-yu; Gao, Yan; Wang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o681
• a: 5.7976 ± 0.0007 Å
• b: 13.4393 ± 0.0014 Å
• c: 12.9784 ± 0.0012 Å
• α: 90°
• β: 99.12 ± 0.007°
• γ: 90°
• Cell volume: 998.44 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0879
• 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