Information card for entry 2100301

Structure parameters

• Common name: dinicotinic acid
• Chemical name: Pyridine-3,5-dicarboxylic acid
• Formula: C7 H5 N O4
• Calculated formula: C7 H5 N O4
• SMILES: c1c(cc(cn1)C(=O)O)C(=O)O
• Title of publication: Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid
• Authors of publication: Cowan, John. A.; Howard, Judith A. K.; McIntyre, Garry, J.; Lo, Samuel M.-F; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: 724 - 730
• a: 9.7116 ± 0.0013 Å
• b: 11.1347 ± 0.0017 Å
• c: 6.4421 ± 0.0013 Å
• α: 90°
• β: 108.595 ± 0.01°
• γ: 90°
• Cell volume: 660.26 ± 0.19 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.282
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8404 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes