Information card for entry 2230493

Structure parameters

• Chemical name: 2,5-Bis(5-methylpyrazin-2-yl)-1,3,4-oxadiazole
• Formula: C12 H10 N6 O
• Calculated formula: C12 H10 N6 O
• SMILES: o1c(nnc1c1ncc(nc1)C)c1ncc(nc1)C
• Title of publication: 2,5-Bis(5-methylpyrazin-2-yl)-1,3,4-oxadiazole
• Authors of publication: Ju, Yue; Wu, Jing-Min; Li, Cheng-Peng; Guo, Jian-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1416
• a: 3.9084 ± 0.0008 Å
• b: 19.054 ± 0.004 Å
• c: 16.328 ± 0.004 Å
• α: 90°
• β: 101.64 ± 0.03°
• γ: 90°
• Cell volume: 1191 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1499
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes