Information card for entry 4113479

Structure parameters

• Common name: 01144
• Formula: C27 H24 F6 Fe N4 O7 S2
• Calculated formula: C27 H24 F6 Fe N4 O7 S2
• SMILES: [Fe]123([n]4c(C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)cccc4c1cc(OC)ccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Biomimetic Aryl Hydroxylation Derived from Alkyl Hydroperoxide at a Nonheme Iron Center. Evidence for an FeIVO Oxidant
• Authors of publication: Michael P. Jensen; Steven J. Lange; Mark P. Mehn; Emily L. Que; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2113 - 2128
• a: 12.013 ± 0.002 Å
• b: 9.933 ± 0.002 Å
• c: 25.193 ± 0.005 Å
• α: 90°
• β: 93.057 ± 0.004°
• γ: 90°
• Cell volume: 3001.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No