Information card for entry 1565038

Structure parameters

• Formula: C36 H44 F8 Mn N6 O6 S2
• Calculated formula: C36 H43.9999 F8 Mn N6 O6 S2
• Title of publication: Exploration of highly electron-rich manganese complexes in enantioselective oxidation catalysis; a focus on enantioselective benzylic oxidation
• Authors of publication: Masferrer-Rius, Eduard; Li, Fanshi; Lutz, Martin; Klein Gebbink, Robertus J. M.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 7751 - 7763
• a: 10.2605 ± 0.0002 Å
• b: 15.2842 ± 0.0003 Å
• c: 26.1552 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4101.75 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No