Information card for entry 2208752

Structure parameters

• Chemical name: 2,5-bis(4-pyridyl)-1,3,4-oxadiazole‒pyridine-2,3-dicarboxylic acid (1/1)
• Formula: C19 H13 N5 O5
• Calculated formula: C19 H13 N5 O5
• SMILES: n1ccc(cc1)c1nnc(o1)c1ccncc1.n1cccc(C(=O)O)c1C(=O)O
• Title of publication: 1:1 Cocrystal of 2,5-bis(4-pyridyl)-1,3,4-oxadiazole and pyridine-2,3-dicarboxylic acid
• Authors of publication: Yong-Tao Wang; Gui-Mei Tang; Xu-Yang Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1496 - o1497
• a: 17.576 ± 0.003 Å
• b: 10.5434 ± 0.0018 Å
• c: 20.834 ± 0.004 Å
• α: 90°
• β: 111.674 ± 0.003°
• γ: 90°
• Cell volume: 3587.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No