Information card for entry 2229440

Structure parameters

• Common name: 1,4-Bis[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-ylsulfanyl]butane
• Chemical name: 4-{5-[(4-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}butyl)sulfanyl]- 1,3,4-oxadiazol-2-yl}pyridine
• Formula: C18 H16 N6 O2 S2
• Calculated formula: C18 H16 N6 O2 S2
• SMILES: C(CSc1nnc(o1)c1ccncc1)CCSc1nnc(o1)c1ccncc1
• Title of publication: 1,4-Bis{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}butane
• Authors of publication: Liu, Qing-lei; Wang, Wei; Gao, Yan; Jia, Xiao-yu; Zhang, Jing-jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o740
• a: 4.978 ± 0.0006 Å
• b: 5.7933 ± 0.0007 Å
• c: 31.003 ± 0.004 Å
• α: 90°
• β: 92.588 ± 0.005°
• γ: 90°
• Cell volume: 893.19 ± 0.19 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes