Information card for entry 4130431

Structure parameters

• Formula: C39 H32 Cl2 F4 Fe N6 O10
• Calculated formula: C39 H32 Cl2 F4 Fe N6 O10
• 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: 12.6196 ± 0.0003 Å
• b: 20.6085 ± 0.0005 Å
• c: 14.9361 ± 0.0003 Å
• α: 90°
• β: 96.679 ± 0.002°
• γ: 90°
• Cell volume: 3858.08 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No