Information card for entry 4114728

Structure parameters

• Common name: [Fe(O2CArTol)(2,4-tBu2C6H3O)(4-tBuC5H4N)]
• Formula: C66 H68 Cl2 Fe N O5
• Calculated formula: C66 H68 Cl2 Fe N O5
• Title of publication: Functional Mimic of Dioxygen-Activating Centers in Non-Heme Diiron Enzymes: Mechanistic Implications of Paramagnetic Intermediates in the Reactions between Diiron(II) Complexes and Dioxygen
• Authors of publication: Dongwhan Lee; Brad Pierce; Carsten Krebs; Michael P. Hendrich; Boi Hanh Huynh; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 3993 - 4007
• a: 17.9762 ± 0.0006 Å
• b: 14.4378 ± 0.0005 Å
• c: 23.713 ± 0.0007 Å
• α: 90°
• β: 104.178 ± 0.001°
• γ: 90°
• Cell volume: 5966.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.2091
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No