Information card for entry 7203216

Structure parameters

• Formula: C7 H6 Cl N O5
• Calculated formula: C7 H6 Cl N O5
• SMILES: Clc1cc(nc(c1)C(=O)O)C(=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: 5.1793 ± 0.0002 Å
• b: 9.476 ± 0.0003 Å
• c: 8.5004 ± 0.0003 Å
• α: 90°
• β: 94.289 ± 0.002°
• γ: 90°
• Cell volume: 416.02 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No