Information card for entry 4115544

Structure parameters

• Common name: [Fe2(m-O2CArTol)2(O2CArTol)2(N,N-Bn2en)2]
• Formula: C116 H104 Fe2 N4 O8
• Calculated formula: C116 H104 Fe2 N4 O8
• 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: 11.3953 ± 0.0005 Å
• b: 14.7207 ± 0.0007 Å
• c: 15.2957 ± 0.0007 Å
• α: 77.836 ± 0.001°
• β: 72.173 ± 0.001°
• γ: 82.162 ± 0.001°
• Cell volume: 2380.64 ± 0.19 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No