Information card for entry 4317998

Structure parameters

• Common name: [FeTl(m-O2CArTol)3(1-MeIm)]
• Formula: C72 H59 Cl Fe N2 O6 Tl
• Calculated formula: C71.75 H59 Cl Fe N2 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: 13.9499 ± 0.0003 Å
• b: 14.8627 ± 0.0003 Å
• c: 15.2549 ± 0.0002 Å
• α: 88.374 ± 0.001°
• β: 87.776 ± 0.001°
• γ: 83.896 ± 0.001°
• Cell volume: 3141.61 ± 0.1 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: 0.0539
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No