Information card for entry 1504070

Structure parameters

• Formula: C42 H40 F6 Mn N4 O6 S2
• Calculated formula: C42 H40 F6 Mn N4 O6 S2
• SMILES: [Mn]123([N]([C@H]4[C@H]([N]1([C@@H](c1[n]3cccc1)c1cc3c(cc1)cccc3)C)CCCC4)([C@@H](c1[n]2cccc1)c1cc2c(cc1)cccc2)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Asymmetric epoxidation of olefins with chiral bioinspired manganese complexes.
• Authors of publication: Wu, Mei; Wang, Bin; Wang, Shoufeng; Xia, Chungu; Sun, Wei
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3622 - 3625
• a: 17.639 ± 0.002 Å
• b: 16.204 ± 0.002 Å
• c: 16.203 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4631.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1773
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No