Information card for entry 4114687

Structure parameters

• Common name: [(Me3TACN)2Fe2(m-O2CArTol)2(MeCN)2](OTf)2
• Formula: C67 H84 Cl2 F6 Fe2 N8 O10 S2
• Calculated formula: C67 H84 Cl2 F6 Fe2 N8 O10 S2
• Title of publication: Catalytic Oxidation by a Carboxylate-Bridged Non-Heme Diiron Complex
• Authors of publication: Edit Y. Tshuva; Dongwhan Lee; Weiming Bu; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 2416 - 2417
• a: 13.7111 ± 0.0005 Å
• b: 16.1389 ± 0.0005 Å
• c: 18.5093 ± 0.0004 Å
• α: 85.343 ± 0.001°
• β: 82.559 ± 0.001°
• γ: 65.539 ± 0.001°
• Cell volume: 3695 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1813
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No