Information card for entry 7203214

Structure parameters

• Formula: C7 H4 N O4
• Calculated formula: C7 H4 N O4
• SMILES: C(=O)(c1cccc(C(=O)[O-])[nH+]1)[O-]
• Title of publication: Polymorphism in pyridine-2,6-dicarboxylic acid: Competition between “robust” synthons
• Authors of publication: Grossel, Martin C.; Dwyer, Andrew N.; Hursthouse, Michael B.; Orton, James B.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 123
• a: 14.034 ± 0.01 Å
• b: 13.205 ± 0.017 Å
• c: 3.699 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 685.5 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No