Information card for entry 2230575

Structure parameters

• Chemical name: Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato- κ^2^<i>N</i>^3^,<i>O</i>^4^)cadmium dihydrate
• Formula: C14 H22 Cd N4 O12
• Calculated formula: C14 H22 Cd N4 O12
• SMILES: c12c(C(=O)[O-])[nH]c(CC)[n]2[Cd]2([O]=C1O)([n]1c(c(C(=O)[O-])[nH]c1CC)C(O)=[O]2)([OH2])[OH2].O.O
• Title of publication: Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)cadmium dihydrate
• Authors of publication: Zhang, Gang; Wang, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m890
• a: 9.844 ± 0.002 Å
• b: 17.084 ± 0.003 Å
• c: 12.855 ± 0.003 Å
• α: 90°
• β: 102.21 ± 0.03°
• γ: 90°
• Cell volume: 2113 ± 0.8 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: 0.0439
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes