Information card for entry 2204694

Structure parameters

• Chemical name: Tetraaquabis(4-carboxy-1H-imidazole-5-carboxylato-κ^2^N,O)calcium(II) monohydrate
• Formula: C10 H16 Ca N4 O13
• Calculated formula: C10 H16 Ca N4 O13
• SMILES: [Ca]12([n]3c(C(=[O]1)O)c(C(=O)[O-])[nH]c3)([n]1c(C(=[O]2)O)c(C(=O)[O-])[nH]c1)([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Tetraaquabis(4-carboxy-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N,O</i>)calcium(II) monohydrate
• Authors of publication: Gao, Shan; Zhang, Xian-Fa; Huo, Li-Hua; Zhao, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: m1790 - m1792
• a: 8.2685 ± 0.0017 Å
• b: 11.949 ± 0.002 Å
• c: 17.525 ± 0.004 Å
• α: 90°
• β: 103.64 ± 0.03°
• γ: 90°
• Cell volume: 1682.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.097
• 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