Information card for entry 7043227

Structure parameters

• Formula: C24 H20 Cu F6 N2 O4
• Calculated formula: C24 H20 Cu F6 N2 O4
• SMILES: O(C(=O)C)[Cu]123[OH]c4c(C[N]3(Cc3c(O2)c(ccc3)C(F)(F)F)Cc2[n]1cccc2)cccc4C(F)(F)F
• Title of publication: The roles of the phenol groups and auxiliary ligand of copper(II) complexes with tetradentate ligands in aerobic oxidation of benzyl alcohol
• Authors of publication: Zhan, Guangli; Zhong, Wei; Wei, Zhenhong; Liu, Zhenzhen; Liu, Xiaoming
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 20.8318 ± 0.0006 Å
• b: 11.7725 ± 0.0003 Å
• c: 21.1703 ± 0.0006 Å
• α: 90°
• β: 111.074 ± 0.003°
• γ: 90°
• Cell volume: 4844.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No