Information card for entry 2206793

Structure parameters

• Chemical name: Triaquabis(4-carboxy-1H-imidazole-5-carboxylato)cadmium(II) monohydrate
• Formula: C10 H14 Cd N4 O12
• Calculated formula: C10 H14 Cd N4 O12
• SMILES: [Cd]([OH2])([OH2])([OH2])(n1c[nH+]c(c1C(=O)O)C(=O)[O-])n1c[nH+]c(c1C(=O)O)C(=O)[O-].O
• Title of publication: Triaquabis(4-carboxy-1<i>H</i>-imidazole-5-carboxylato)cadmium(II) monohydrate: a three-dimensional hydrogen-bonded network
• Authors of publication: Xiao-Jun Zhao; Xiu-Juan Jiang; Miao Du
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1746 - m1748
• a: 6.8945 ± 0.0009 Å
• b: 17.432 ± 0.002 Å
• c: 13.8726 ± 0.0019 Å
• α: 90°
• β: 97.771 ± 0.002°
• γ: 90°
• Cell volume: 1652 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes