Information card for entry 4317993

Structure parameters

• Common name: [Fe2(m-O2CArF)4(THF)2]
• Formula: C90 H58 Cl2 F8 Fe2 O10
• Calculated formula: C90 H58 Cl2 F8 Fe2 O10
• Title of publication: Modeling Dioxygen-Activating Centers in Non-Heme Diiron Enzymes: Carboxylate Shifts in Diiron(II) Complexes Supported by Sterically Hindered Carboxylate Ligands
• Authors of publication: Dongwhan Lee; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2704 - 2719
• a: 13.9997 ± 0.0003 Å
• b: 16.4453 ± 0.0006 Å
• c: 17.0489 ± 0.0006 Å
• α: 91.58 ± 0.002°
• β: 91.59 ± 0.002°
• γ: 99.4854 ± 0.0018°
• Cell volume: 3867.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No