Information card for entry 7203215

Structure parameters

• Formula: C7 H9 N O6
• Calculated formula: C7 H9 N O6
• SMILES: C(=O)(c1cccc(C(=O)O)n1)O.O.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: 3.6579 ± 0.0001 Å
• b: 11.0577 ± 0.0004 Å
• c: 21.5478 ± 0.001 Å
• α: 90°
• β: 93.02 ± 0.001°
• γ: 90°
• Cell volume: 870.35 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0929
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No