Information card for entry 2233413

Structure parameters

• Chemical name: 4-carboxy-2-(1-methylpyridin-1-ium-4-yl)-1<i>H</i>-imidazole-5-carboxylate
• Formula: C11 H9 N3 O4
• Calculated formula: C11 H9 N3 O4
• SMILES: C(=O)(c1c(C(=O)O)nc(c2cc[n+](cc2)C)[nH]1)[O-]
• Title of publication: Zwitterionic 4-carboxy-2-(1-methylpyridin-1-ium-4-yl)-1<i>H</i>-imidazole-5-carboxylate
• Authors of publication: Liu, Dao-Sen; Fang, Jun-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o358
• a: 5.4407 ± 0.0017 Å
• b: 8.634 ± 0.003 Å
• c: 22.317 ± 0.007 Å
• α: 90°
• β: 96.327 ± 0.004°
• γ: 90°
• Cell volume: 1042 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes