Information card for entry 4317991

Structure parameters

• Common name: [Fe2(m-O2CArTol)3(O2CArTol)(2,6-lut)]
• Formula: C95 H87 Fe2 N O9
• Calculated formula: C95 H87 Fe2 N O9
• SMILES: [Fe]123([O]=C(O[Fe]([O]=C(O1)c1c(c4ccc(C)cc4)cccc1c1ccc(cc1)C)(OC(=[O]2)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)[n]1c(C)cccc1C)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)OC(=[O]3)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C.O(CC)CC
• 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: 12.8331 ± 0.0002 Å
• b: 17.0361 ± 0.0003 Å
• c: 18.6332 ± 0.0001 Å
• α: 96.3402 ± 0.0009°
• β: 92.9808 ± 0.0009°
• γ: 103.691 ± 0.0008°
• Cell volume: 3920.85 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No