Information card for entry 2230098

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^)zinc <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Formula: C20 H32 N6 O12 Zn
• Calculated formula: C20 H32 N6 O12 Zn
• SMILES: C(=O)N(C)C.[OH2][Zn]12([n]3c(CC)[nH]c(c3C(O)=[O]1)C(=O)[O-])([n]1c(CC)[nH]c(c1C(O)=[O]2)C(=O)[O-])[OH2].C(=O)N(C)C
• 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^)zinc <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Authors of publication: Hao, Cheng-Jun; Xie, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m583
• a: 7.2817 ± 0.0008 Å
• b: 20.66 ± 0.002 Å
• c: 9.3623 ± 0.0009 Å
• α: 90°
• β: 111.846 ± 0.007°
• γ: 90°
• Cell volume: 1307.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes