Information card for entry 2202116

Structure parameters

• Formula: C12 H11 N O5
• Calculated formula: C12 H11 N O5
• SMILES: Oc1c[nH+]ccc1.[O-]C(=O)c1c(O)ccc(O)c1
• Title of publication: 3-Hydroxypyridinium 2,5-dihydroxybenzoate
• Authors of publication: Takeo Fukunaga; Setsuo Kashino; Hiroyuki Ishida
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o420 - o422
• a: 7.659 ± 0.002 Å
• b: 7.1731 ± 0.0017 Å
• c: 20.468 ± 0.004 Å
• α: 90°
• β: 95.454 ± 0.018°
• γ: 90°
• Cell volume: 1119.4 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.066
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections: 1.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No