Information card for entry 4124919

Structure parameters

• Formula: C35 H51 Cl2 F6 Fe N5 O6 S2 Si
• Calculated formula: C35 H51 Cl2 F6 Fe N5 O6 S2 Si
• SMILES: [Fe]123([n]4c5ccccc5n(C)c4C[N]41CCC[C@H]4[C@H]1[N]2(CCC1)Cc1[n]3cc([Si](C(C)C)(C(C)C)C(C)C)cc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.ClCCl
• Title of publication: Iron Catalyzed Highly Enantioselective Epoxidation of Cyclic Aliphatic Enones with Aqueous H2O2.
• Authors of publication: Cussó, Olaf; Cianfanelli, Marco; Ribas, Xavi; Klein Gebbink, Robertus J. M.; Costas, Miquel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2732 - 2738
• a: 9.2394 ± 0.0019 Å
• b: 15.092 ± 0.003 Å
• c: 16.25 ± 0.003 Å
• α: 90°
• β: 97.337 ± 0.004°
• γ: 90°
• Cell volume: 2247.4 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No