Information card for entry 2226931

Structure parameters

• Chemical name: Diaquabis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato- κ^2^<i>N</i>^3^,<i>O</i>^4^)copper(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Formula: C22 H36 Cu N6 O12
• Calculated formula: C22 H36 Cu N6 O12
• SMILES: C1(=[O][Cu]2([n]3c1c([nH]c3CCC)C(=O)[O-])([OH2])([n]1c(C(=[O]2)O)c(C(=O)[O-])[nH]c1CCC)[OH2])O.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Diaquabis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)copper(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Authors of publication: He, Lan-Zhen; Li, Shi-Jie; Song, Wen-Dong; Miao, Dong-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m896
• a: 7.2831 ± 0.0008 Å
• b: 9.25 ± 0.001 Å
• c: 11.3329 ± 0.0013 Å
• α: 75.264 ± 0.001°
• β: 87.305 ± 0.002°
• γ: 68.416 ± 0.001°
• Cell volume: 685.67 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes