Information card for entry 2229086

Structure parameters

• Chemical name: 1,3-Bis{[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-2-one
• Formula: C17 H12 N6 O3 S2
• Calculated formula: C17 H12 N6 O3 S2
• SMILES: O=C(CSc1nnc(o1)c1ccccn1)CSc1nnc(o1)c1ccccn1
• Title of publication: 1,3-Bis{[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-2-one
• Authors of publication: Xia, Chao-Hui; Mao, Chun-Bo; Wu, Ben-Lai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o413
• a: 14.266 ± 0.003 Å
• b: 7.8342 ± 0.0016 Å
• c: 16.703 ± 0.003 Å
• α: 90°
• β: 100.25 ± 0.03°
• γ: 90°
• Cell volume: 1837 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes