Information card for entry 2212224

Structure parameters

• Common name: 3-Carboxylpyridinium oxalate
• Chemical name: 3-carboxypyridinium oxalate
• Formula: C8 H7 N O6
• Calculated formula: C8 H7 N O6
• SMILES: [nH+]1cc(C(=O)O)ccc1.C(=O)(C(=O)[O-])O
• Title of publication: 3-Carboxypyridinium hydrogen oxalate
• Authors of publication: S. Athimoolam; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o963 - o965
• a: 8.438 ± 0.006 Å
• b: 6.048 ± 0.002 Å
• c: 8.774 ± 0.005 Å
• α: 90°
• β: 101.29 ± 0.03°
• γ: 90°
• Cell volume: 439.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes