Information card for entry 2210508

Structure parameters

• Chemical name: 1-Carboxymethylpyridinium-2-carboxylate
• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• SMILES: [n+]1(c(cccc1)C(=O)[O-])CC(=O)O
• Title of publication: 1-Carboxymethylpyridinium-2-carboxylate
• Authors of publication: Song, Li; Li, Hong-Song; Song, Bao-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4656 - o4657
• a: 7.9459 ± 0.0012 Å
• b: 11.5115 ± 0.0018 Å
• c: 17.826 ± 0.005 Å
• α: 90°
• β: 95.671 ± 0.017°
• γ: 90°
• Cell volume: 1622.6 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes