Information card for entry 4317997

Structure parameters

• Common name: [FeTl(m-O2CArTol)3(C5H5N)]
• Formula: C70.25 H58 Cl2 Fe N O6 Tl
• Calculated formula: C70.25 H58 Cl2 Fe N O6 Tl
• 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: 11.097 ± 0.002 Å
• b: 23.499 ± 0.004 Å
• c: 25.524 ± 0.009 Å
• α: 68.759 ± 0.014°
• β: 78.926 ± 0.014°
• γ: 85.259 ± 0.012°
• Cell volume: 6088 ± 3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No