Information card for entry 4515587

Structure parameters

• Formula: C26 H28 F6 Mn N4 O6 S2
• Calculated formula: C26 H28 F6 Mn N4 O6 S2
• Title of publication: Mechanistic Insights into the Enantioselective Epoxidation of Olefins by Bioinspired Manganese Complexes: Role of Carboxylic Acid and Nature of Active Oxidant
• Authors of publication: Du, Junyi; Miao, Chengxia; Xia, Chungu; Lee, Yong-Min; Nam, Wonwoo; Sun, Wei
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4528
• a: 18.28107 ± 0.00017 Å
• b: 18.28107 ± 0.00017 Å
• c: 36.923 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12339.6 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No