Information card for entry 4116429

Structure parameters

• Common name: 99074a
• Formula: C48 H41 B Fe N4 O1.5
• Calculated formula: C48 H41 B Fe N4 O1.5
• 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: 9.8427 ± 0.0007 Å
• b: 13.982 ± 0.0009 Å
• c: 15.5076 ± 0.001 Å
• α: 64.763 ± 0.001°
• β: 77.158 ± 0.001°
• γ: 88.792 ± 0.001°
• Cell volume: 1875.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.0993
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No