Information card for entry 2211084

Structure parameters

• Chemical name: Diaqua[N-(3-carboxy-2-hydroxybenzylidene)alaninato-κ^3^O^2^,N,O']copper(II) dihydrate
• Formula: C11 H17 Cu N O9
• Calculated formula: C11 H17 Cu N O9
• SMILES: [Cu]12(Oc3c(cccc3C(=O)O)C=[N]1C(C)C(=O)O2)([OH2])[OH2].O.O
• Title of publication: Diaqua[<i>N</i>-(3-carboxy-2-hydroxybenzylidene)alaninato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>']copper(II) dihydrate
• Authors of publication: Zhao-Wen Yu; Yun-Ling Hao; Wu Zhang; Qing-Xia Cui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2786 - m2788
• a: 7.2353 ± 0.0007 Å
• b: 8.7889 ± 0.0009 Å
• c: 11.8112 ± 0.0011 Å
• α: 81.125 ± 0.001°
• β: 87.533 ± 0.001°
• γ: 87.088 ± 0.001°
• Cell volume: 740.66 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes