Information card for entry 4130430

Structure parameters

• Formula: C76 H61 Cl4 F6 Fe2 N11 O22
• Calculated formula: C76 H61 Cl4.0008 F6 Fe2 N11 O21.8862
• Title of publication: Aromatic C-F Hydroxylation by Nonheme Iron(IV)-Oxo Complexes: Structural, Spectroscopic, and Mechanistic Investigations.
• Authors of publication: Sahu, Sumit; Zhang, Bo; Pollock, Christopher J.; Dürr, Maximilian; Davies, Casey G.; Confer, Alex M.; Ivanović-Burmazović, Ivana; Siegler, Maxime A.; Jameson, Guy N. L.; Krebs, Carsten; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12791 - 12802
• a: 11.655 ± 0.0002 Å
• b: 26.4005 ± 0.0006 Å
• c: 28.4632 ± 0.0005 Å
• α: 90°
• β: 91.2677 ± 0.0015°
• γ: 90°
• Cell volume: 8755.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No