Information card for entry 4317589

Structure parameters

• Common name: [Fe(O2CArTol)2(N,N-Me2en)2]
• Formula: C51 H60 Cl2 Fe N4 O4
• Calculated formula: C51 H60 Cl2 Fe N4 O4
• SMILES: [Fe]12([N](CC[NH2]1)(C)C)([N](CC[NH2]2)(C)C)(OC(=O)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)OC(=O)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C.C(Cl)Cl
• Title of publication: Synthetic Analogue of the {Fe2(μ-OH)2(μ-O2CR)}3+ Core of Soluble Methane Monooxygenase Hydroxylase via Synthesis and Dioxygen Reactivity of Carboxylate-Bridged Diiron(II) Complexes
• Authors of publication: Dongwhan Lee; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 827 - 837
• a: 13.2599 ± 0.0015 Å
• b: 16.4107 ± 0.0019 Å
• c: 22.131 ± 0.003 Å
• α: 90°
• β: 100.406 ± 0.002°
• γ: 90°
• Cell volume: 4736.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No