Information card for entry 4116428

Structure parameters

• Common name: 98198a
• Formula: C28 H28 Cl2 Fe N6 O8
• Calculated formula: C28 H28 Cl2 Fe N6 O8
• Title of publication: Evidence for a Nonheme Fe(IV)O Species in the Intramolecular Hydroxylation of a Phenyl Moiety
• Authors of publication: Steven J. Lange; Hiroyuki Miyake; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 6330 - 6331
• a: 10.0768 ± 0.0004 Å
• b: 11.0129 ± 0.0005 Å
• c: 28.318 ± 0.0012 Å
• α: 90°
• β: 91.302 ± 0.001°
• γ: 90°
• Cell volume: 3141.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1184
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.1002
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No