Information card for entry 4113478

Structure parameters

• Common name: 01382
• Formula: C57 H54 Cl2 F12 Fe2 N8 O12 S4
• Calculated formula: C57 H54 Cl2 F12 Fe2 N8 O12 S4
• 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: 9.046 ± 0.001 Å
• b: 10.855 ± 0.001 Å
• c: 16.774 ± 0.002 Å
• α: 88.952 ± 0.002°
• β: 88.918 ± 0.002°
• γ: 87.495 ± 0.002°
• Cell volume: 1645 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No