Information card for entry 4317990

Structure parameters

• Common name: [Fe2(m-O2CArTol)2(O2CArTol)2(MeCN)2]
• Formula: C93 H74 Cl2 Fe2 N4 O8
• Calculated formula: C93 H74 Cl2 Fe2 N4 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: 12.5735 ± 0.0018 Å
• b: 16.646 ± 0.003 Å
• c: 20.595 ± 0.004 Å
• α: 78.725 ± 0.015°
• β: 81.744 ± 0.012°
• γ: 79.915 ± 0.011°
• Cell volume: 4135.2 ± 1.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No