Information card for entry 2223943

Structure parameters

• Chemical name: Pyridinium-2-carboxylate‒benzene-1,2-diol (1/1)
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: Oc1c(O)cccc1.O=C([O-])c1[nH+]cccc1
• Title of publication: Pyridinium-2-carboxylate‒benzene-1,2-diol (1/1)
• Authors of publication: Ton, Cuong Quoc; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2834
• a: 6.971 ± 0.0014 Å
• b: 6.9855 ± 0.0014 Å
• c: 21.806 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1061.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes