Information card for entry 4121912

Structure parameters

• Formula: C61 H67 F6 Fe N5 O11 S4
• Calculated formula: C61 H67 F6 Fe N5 O11 S4
• SMILES: c1cc2[n]3[Fe]([O]4CCCC4)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([NH]4[C@@H]([C@@H](c5ccccc5)[NH+](S(=O)(=O)c5ccc(cc5)C(C)(C)C)[C@H]4c3c1)c1ccccc1)[NH]1[C@H]2[NH+](S(=O)(=O)c2ccc(cc2)C(C)(C)C)[C@@H]([C@H]1c1ccccc1)c1ccccc1
• Title of publication: Dehydrogenative α-Oxygenation of Ethers with an Iron Catalyst.
• Authors of publication: Gonzalez-de-Castro, Angela; Robertson, Craig M.; Xiao, Jianliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 23
• Pages of publication: 8350 - 8360
• a: 10.984 ± 0.0008 Å
• b: 10.984 ± 0.0008 Å
• c: 52.464 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6329.7 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No