Information card for entry 2214634

Structure parameters

• Chemical name: (2,2'-Dicarboxy-4,4'-carbonyldibenzoato)bis(1,10-phenanthroline)copper(II) dihydrate
• Formula: C41 H28 Cu N4 O11
• Calculated formula: C41 H28 Cu N4 O11
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]124([n]3cccc4ccc5ccc[n]1c5c34)OC(c1c(C(=O)O)cc(cc1)C(=O)c1cc(C(=O)O)c(C(=O)[O-])cc1)=[O]2.O.O
• Title of publication: (2,2'-Dicarboxy-4,4'-carbonyldibenzoato)bis(1,10-phenanthroline)copper(II) dihydrate
• Authors of publication: Hao, Lu-Jiang; Yu, Tong-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2184 - m2184
• a: 14.3011 ± 0.0009 Å
• b: 16.9401 ± 0.001 Å
• c: 14.9839 ± 0.0009 Å
• α: 90°
• β: 101.371 ± 0.001°
• γ: 90°
• Cell volume: 3558.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0763
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No