Information card for entry 4326882

Structure parameters

• Formula: C27 H37 Cl Cu N3 Na O10
• Calculated formula: C27 H37 Cl Cu N3 Na O10
• SMILES: c12c3cccc1C[NH]1CC4(C)c5cccc[n]5[Cu]561[O]2[Na]1([O](c2cccc(C[NH]6C4)c2[O]51)C)([O]3C)([OH]C)[OH]C.O=Cl(=O)(=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: 10.6796 ± 0.0012 Å
• b: 11.1968 ± 0.0012 Å
• c: 15.2613 ± 0.0016 Å
• α: 99.326 ± 0.008°
• β: 104.157 ± 0.008°
• γ: 114.83 ± 0.009°
• Cell volume: 1531.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No