Information card for entry 1516414

Structure parameters

• Formula: C6 H5 N O3
• Calculated formula: C6 H5 N O3
• SMILES: O=C(O)c1c[nH]ccc1=O
• Title of publication: Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids.
• Authors of publication: Santos, Rui C.; Figueira, Rita M. B. B. M.; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 43
• Pages of publication: 14291 - 14309
• a: 3.804 ± 0.003 Å
• b: 14.582 ± 0.007 Å
• c: 10.673 ± 0.006 Å
• α: 90°
• β: 94.254 ± 0.018°
• γ: 90°
• Cell volume: 590.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No