Information card for entry 2200404

Structure parameters

• Chemical name: 4,4'-Bipyridine-2,2'-dicarboxylic acid dihydrate
• Formula: C12 H12 N2 O6
• Calculated formula: C12 H12 N2 O6
• SMILES: c1(c(c[nH+]cc1)C(=O)[O-])c1c(cncc1)C(=O)O.O.O
• Title of publication: 4,4'-Bipyridine-3,3'-dicarboxylic acid dihydrate
• Authors of publication: Bond, Andrew D.; Feeder, Neil; Redman, James E.; Sanders, Jeremy K. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: o869 - o871
• a: 8.52 ± 0.001 Å
• b: 15.97 ± 0.002 Å
• c: 9.67 ± 0.001 Å
• α: 90°
• β: 110.77 ± 0.01°
• γ: 90°
• Cell volume: 1230.2 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes