Information card for entry 8105916

Structure parameters

• Formula: C12 H12 N2 O8
• Calculated formula: C12 H12 N2 O8
• SMILES: C(=O)(c1c(C(=O)[O-])[nH]c(c2ccccc2C(=O)O)[nH+]1)O.O.O
• Title of publication: Crystal structure of 5-carboxy-2-(2-carboxyphenyl)-1H-imidazol-3-ium-4-carboxylate dihydrate, C12H8N2O6⋅2(H2O)
• Authors of publication: Li, Xiao-Fei; Wang, Ke; Zhang, Wei; Fu, Zi-Ying
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 993 - 995
• a: 5.1122 ± 0.0005 Å
• b: 15.015 ± 0.0013 Å
• c: 17.3561 ± 0.0015 Å
• α: 90°
• β: 95.152 ± 0.004°
• γ: 90°
• Cell volume: 1326.9 ± 0.2 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: 0.1126
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No