Information card for entry 4317994

Structure parameters

• Common name: [Fe2(m-O2CArF)4(C5H5N)2]
• Formula: C89 H54 Cl6 F8 Fe2 N2 O8
• Calculated formula: C89 H54 Cl6 F8 Fe2 N2 O8
• 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: 14.5513 ± 0.0002 Å
• b: 16.3313 ± 0.0001 Å
• c: 16.914 ± 0.0003 Å
• α: 93.6872 ± 0.001°
• β: 91.2981 ± 0.001°
• γ: 101.965 ± 0.0009°
• Cell volume: 3921.34 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No