Information card for entry 4326877

Structure parameters

• Formula: C46 H54 Cl2 Cu3 N6 O6
• Calculated formula: C46 H54 Cl2 Cu3 N6 O6
• SMILES: c12ccccc1C[NH]1CC(C)(c3ccccn3)C[NH]3Cc4c(cccc4)[O]4[Cu]5([O]2[Cu]134Cl)[O]1c2ccccc2C[NH]2CC(C)(c3ccccn3)C[NH]3Cc4ccccc4[O]5[Cu]123Cl.O.O
• Title of publication: Tetradentate vs Pentadentate Coordination in Copper(II) Complexes of Pyridylbis(aminophenol) Ligands Depends on Nucleophilicity of Phenol Donors
• Authors of publication: Rajendra Shakya; Zhaodong Wang; Douglas R. Powell; Robert P. Houser
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11581 - 11591
• a: 19.352 ± 0.003 Å
• b: 13.614 ± 0.002 Å
• c: 19.977 ± 0.003 Å
• α: 90°
• β: 117.984 ± 0.005°
• γ: 90°
• Cell volume: 4647.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No