Information card for entry 4317989

Structure parameters

• Common name: [Fe2(m-O2CArTol)2(THF)2Br2]
• Formula: C50 H50 Br2 Fe2 O6
• Calculated formula: C50 H50 Br2 Fe2 O6
• 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: 9.5511 ± 0.0006 Å
• b: 12.5628 ± 0.0007 Å
• c: 19.5714 ± 0.0011 Å
• α: 90°
• β: 103.078 ± 0.001°
• γ: 90°
• Cell volume: 2287.4 ± 0.2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No