Information card for entry 4115542

Structure parameters

• Common name: [Fe(O2CarTol)2(tmeda)]
• Formula: C48 H50 Fe N2 O4
• Calculated formula: C48 H50 Fe N2 O4
• Title of publication: Oxidative N-Dealkylation of a Carboxylate-Bridged Diiron(II) Precursor Complex by Reaction with O2 Affords the Elusive {Fe2(μ-OH)2(μ-O2CR)}3+ Core of Soluble Methane Monooxygenase Hydroxylase
• Authors of publication: Dongwhan Lee; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 4611 - 4612
• a: 12.4478 ± 0.0004 Å
• b: 19.9561 ± 0.0006 Å
• c: 17.2865 ± 0.0005 Å
• α: 90°
• β: 110.752 ± 0.001°
• γ: 90°
• Cell volume: 4015.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No