Information card for entry 4317590

Structure parameters

• Common name: [Fe2(m-O2CAr4-tBuPh)2(OTf)2(N,N-Bn2en)2]
• Formula: C88 H96 F6 Fe2 N4 O10 S2
• Calculated formula: C88 H96 F6 Fe2 N4 O10 S2
• SMILES: CC(C)(C)c1ccc(cc1)c1cccc(c1C1=[O][Fe]2(OS(=O)(=O)C(F)(F)F)([NH2]CC[N]2(Cc2ccccc2)Cc2ccccc2)OC(=[O][Fe]2([NH2]CC[N]2(Cc2ccccc2)Cc2ccccc2)(OS(=O)(=O)C(F)(F)F)O1)c1c(c2ccc(C(C)(C)C)cc2)cccc1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• 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: 11.7193 ± 0.0003 Å
• b: 19.4414 ± 0.0005 Å
• c: 18.3893 ± 0.0003 Å
• α: 90°
• β: 101.671 ± 0.001°
• γ: 90°
• Cell volume: 4103.19 ± 0.16 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No