Information card for entry 2015957

Structure parameters

• Chemical name: tetraaqua(4-oxo-4H-pyran-2,6-dicarboxylato)copper(II)
• Formula: C7 H10 Cu O10
• Calculated formula: C7 H10 Cu O10
• SMILES: [Cu]([OH2])([OH2])([OH2])([OH2])(OC(=O)C1OC(=CC(=O)C=1)C(=O)O[Cu]([OH2])([OH2])([OH2])[OH2])OC(=O)C1OC(=CC(=O)C=1)C(=O)[O-]
• Title of publication: Cationic, neutral and anionic metal(II) complexes derived from 4-oxo-4<i>H</i>-pyran-2,6-dicarboxylic acid (chelidonic acid)
• Authors of publication: Yasodha, Vaduganathan; Govindarajan, Subbaiah; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m207 - m215
• a: 4.9593 ± 0.0006 Å
• b: 9.8973 ± 0.0014 Å
• c: 10.4697 ± 0.0012 Å
• α: 94.237 ± 0.009°
• β: 94.955 ± 0.009°
• γ: 97.353 ± 0.006°
• Cell volume: 505.88 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes