Information card for entry 7021141

Structure parameters

• Formula: C35 H44 Cl Cu N2 O2
• Calculated formula: C35 H44 Cl Cu N2 O2
• SMILES: [Cu]12(Cl)Oc3c(cc(cc3N1c1ccccc1c1oc3c(cc(cc3[n]21)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, characterization and catalytic activity of copper(ii) complexes containing a redox-active benzoxazole iminosemiquinone ligand.
• Authors of publication: Balaghi, S. Esmael; Safaei, Elham; Chiang, Linus; Wong, Edwin W. Y.; Savard, Didier; Clarke, Ryan M.; Storr, Tim
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6829 - 6839
• a: 16.4069 ± 0.0018 Å
• b: 12.309 ± 0.0014 Å
• c: 17.1757 ± 0.0019 Å
• α: 90°
• β: 110.147 ± 0.001°
• γ: 90°
• Cell volume: 3256.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1114
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1308
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No