Information card for entry 2209704

Structure parameters

• Chemical name: 4-carboxy-2-(pyridinium-4-yl)-1H-imidazole-5-dicarboxylate monohydrate
• Formula: C10 H9 N3 O5
• Calculated formula: C10 H9 N3 O5
• SMILES: C(=O)(c1c(C(=O)O)nc(c2cc[nH+]cc2)[nH]1)[O-].O
• Title of publication: The inner salt 4-carboxy-2-(pyridinium-4-yl)-1<i>H</i>-imidazole-5-carboxylate monohydrate
• Authors of publication: Sun, Ting; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2751 - o2752
• a: 5.6348 ± 0.0015 Å
• b: 8.457 ± 0.002 Å
• c: 21.605 ± 0.006 Å
• α: 90°
• β: 94.889 ± 0.004°
• γ: 90°
• Cell volume: 1025.8 ± 0.5 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: 0.066
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes