Information card for entry 2012650

Structure parameters

• Common name: Dipicolinic acid
• Chemical name: 2,6-pyridinedicarboxylic acid
• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: O=C(c1cccc(n1)C(=O)O)O
• Title of publication: The supramolecular structure of pyridine-2,6-dicarboxylic acid
• Authors of publication: Carranza Téllez, Vladimir; Sánchez Gaytán, Brenda; Bernès, Sylvain; González Vergara, Enrique
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o228 - o230
• a: 3.7663 ± 0.0006 Å
• b: 16.1667 ± 0.0012 Å
• c: 5.5705 ± 0.0004 Å
• α: 90°
• β: 93.156 ± 0.007°
• γ: 90°
• Cell volume: 338.67 ± 0.06 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes