Information card for entry 4317588

Structure parameters

• Common name: [Fe2(m-O2CArTol)3(O2CArTol)(N,N-Me2en)]
• Formula: C93 H80 Fe2 N2 O8
• Calculated formula: C93 H80 Fe2 N2 O8
• SMILES: [Fe]123([O]=C(O1)c1c(c4ccc(C)cc4)cccc1c1ccc(cc1)C)OC(=[O][Fe]1([NH2]CC[N]1(C)C)(OC(=[O]2)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)[O]=C(O3)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C.CCCCC
• 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: 12.7733 ± 0.0014 Å
• b: 22.47 ± 0.003 Å
• c: 27.074 ± 0.003 Å
• α: 90°
• β: 94.248 ± 0.002°
• γ: 90°
• Cell volume: 7749.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.151
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No