Information card for entry 4326880

Structure parameters

• Formula: C71 H67 Br12 Cl4 Cu3 N9 O6
• Calculated formula: C69 H63 Br12 Cu3 N9 O6
• SMILES: [Cu]1234Oc5c(Br)cc(Br)cc5C[NH]1CC(C)(c1cccc[n]21)C[NH]3Cc1cc(Br)cc(Br)c1O4
• 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: 13.626 ± 0.005 Å
• b: 20.992 ± 0.008 Å
• c: 29.684 ± 0.012 Å
• α: 90°
• β: 91.599 ± 0.008°
• γ: 90°
• Cell volume: 8487 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No