Information card for entry 2014339

Structure parameters

• Chemical name: 4,4'-biphenyldicarboxylic acid‒2,5-bis(4-pyridyl)-1,3,4-oxadiazole (1/1)
• Formula: C26 H18 N4 O5
• Calculated formula: C26 H18 N4 O5
• SMILES: n1ccc(cc1)c1nnc(o1)c1ccncc1.OC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O
• Title of publication: Hydrogen-bonded sheets in the 1:1 cocrystal of biphenyl-4,4'-dicarboxylic acid with 2,5-di-4-pyridyl-1,3,4-oxadiazole
• Authors of publication: Miao Du; Yan-Ping You; Zhi-Hui Zhang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o33 - o35
• a: 21.131 ± 0.004 Å
• b: 6.8459 ± 0.0011 Å
• c: 15.376 ± 0.003 Å
• α: 90°
• β: 103.135 ± 0.002°
• γ: 90°
• Cell volume: 2166.1 ± 0.7 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: 0.0634
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes