Information card for entry 4334332

Structure parameters

• Formula: C31 H40 Co F3 N2 O7 S
• Calculated formula: C31 H40 Co F3 N2 O7 S
• SMILES: [Co]123(Oc4c(cc(OC)cc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2c(O1)c(cc(OC)c2)C(C)(C)C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
• Title of publication: Unique Ligand-Radical Character of an Activated Cobalt Salen Catalyst That Is Generated by Aerobic Oxidation of a Cobalt(II) Salen Complex
• Authors of publication: Takuya Kurahashi; Hiroshi Fujii
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3908 - 3919
• a: 11.024 ± 0.005 Å
• b: 11.684 ± 0.005 Å
• c: 24.933 ± 0.01 Å
• α: 90°
• β: 97.362 ± 0.007°
• γ: 90°
• Cell volume: 3185 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No