Information card for entry 4102805

Structure parameters

• Formula: C33 H33 Cl3 Cu2 N2 O4 P2
• Calculated formula: C33 H33 Cl3 Cu2 N2 O4 P2
• SMILES: [Cu]1234[Cu]([N](=[P@@]([C@@H]1C)(c1c2cccc1)c1ccccc1)C(=O)OC)[N](=[P@@]([C@@H]3C)(c1c4cccc1)c1ccccc1)C(=O)OC.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Characterization of a Coupled Binuclear CuI/CuIII Complex
• Authors of publication: Jesús García-López; Víctor Yañez-Rodríguez; Laura Roces; Santiago García-Granda; Ana Martínez; Alfredo Guevara-García; German R. Castro; Félix Jiménez-Villacorta; María J. Iglesias; Fernando López Ortiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10665 - 10667
• a: 12.7699 ± 0.0001 Å
• b: 13.8445 ± 0.0001 Å
• c: 19.5705 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3459.93 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No