Information card for entry 4130429

Structure parameters

• Formula: C35 H28 Cl F4 Fe N5 O6
• Calculated formula: C35 H28 Cl0.9995 F4 Fe N5 O5.998
• 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: 14.4312 ± 0.0004 Å
• b: 12.8954 ± 0.0003 Å
• c: 18.3009 ± 0.0005 Å
• α: 90°
• β: 92.161 ± 0.002°
• γ: 90°
• Cell volume: 3403.3 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No