Information card for entry 2010109

Structure parameters

• Chemical name: Pyridinium 2,6-Dihydroxybenzoate
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: c1(c(cccc1O)O)C(=O)[O-].[nH+]1ccccc1
• Title of publication: γ-Resorcylic acid, its monohydrate and its pyridinium complex
• Authors of publication: Gdaniec, M.; Gilski, M.; Denisov, G.S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 1622 - 1626
• a: 8.206 ± 0.002 Å
• b: 10.182 ± 0.002 Å
• c: 13.313 ± 0.003 Å
• α: 90°
• β: 100.94 ± 0.03°
• γ: 90°
• Cell volume: 1092.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.1047
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.193
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No