Information card for entry 2227629

Structure parameters

• Chemical name: Aqua(benzene-1,2-dicarboxylato-κ<i>O</i>)bis[2-(1<i>H</i>-pyrazol-3-yl- κ<i>N</i>^2^)pyridine-κ<i>N</i>]cadmium(II)
• Formula: C24 H20 Cd N6 O5
• Calculated formula: C24 H20 Cd N6 O5
• SMILES: [Cd]12(OC(=O)c3ccccc3C(=O)[O-])([OH2])([n]3ccccc3c3[n]1[nH]cc3)[n]1ccccc1c1[n]2[nH]cc1
• Title of publication: Aqua(benzene-1,2-dicarboxylato-κ<i>O</i>)bis[2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]cadmium(II)
• Authors of publication: Guo, Jian-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1206
• a: 10.1546 ± 0.0007 Å
• b: 10.7709 ± 0.0007 Å
• c: 12.49 ± 0.0009 Å
• α: 64.986 ± 0.001°
• β: 71.209 ± 0.001°
• γ: 81.618 ± 0.001°
• Cell volume: 1171.9 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes