Information card for entry 1544354

Structure parameters

• Chemical name: 4-Carboxy-2-(pyridinium-2-yl)-1<i>H</i>-imidazole-5-carboxylate
• Formula: C10 H7 N3 O4
• Calculated formula: C10 H7 N3 O4
• SMILES: O=C([O-])c1[nH]c(nc1C(=O)O)c1[nH+]cccc1
• Title of publication: Zwitterionic 4-carboxy-2-(pyridinium-2-yl)-1<i>H</i>-imidazole-5-carboxylate
• Authors of publication: Zhang, Kanglong; Qi, Xiaojin; Yuan, Bingnian
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161641
• a: 11.701 ± 0.002 Å
• b: 10.947 ± 0.002 Å
• c: 7.4253 ± 0.0015 Å
• α: 90°
• β: 107.68 ± 0.03°
• γ: 90°
• Cell volume: 906.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes