Information card for entry 2214713

Structure parameters

• Chemical name: Diaqua[(<i>Z</i>)-4,4'-ethylenedipyridine N,N'-dioxide-κ<i>O</i>](malonato-κ^2^<i>O</i>:<i>O</i>)copper(II) trihydrate
• Formula: C15 H22 Cu N2 O11
• Calculated formula: C15 H22 Cu N2 O11
• SMILES: [Cu]1([O]=n2ccc(cc2)/C=C\c2ccn(=O)cc2)(OC(=O)CC(=O)O1)([OH2])[OH2].O.O.O
• Title of publication: Diaqua[(<i>Z</i>)-4,4'-ethylenedipyridine <i>N</i>,<i>N</i>'-dioxide-κ<i>O</i>](malonato-κ^2^<i>O</i>:<i>O</i>)copper(II) trihydrate
• Authors of publication: Montney, Matthew R.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2166 - m2166
• a: 7.526 ± 0.003 Å
• b: 11.781 ± 0.004 Å
• c: 12.723 ± 0.005 Å
• α: 111.701 ± 0.006°
• β: 99.27 ± 0.006°
• γ: 106.219 ± 0.006°
• Cell volume: 961.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes