Information card for entry 4114688

Structure parameters

• Common name: [(Me3TACN)2Fe2(mO)(mO2CArTol)2](OTf)2 CH2Cl2
• Formula: C63 H77 Cl2 F6 Fe2 N6 O11 S2
• Calculated formula: C63 H77 Cl2 F6 Fe2 N6 O11 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: 13.336 ± 0.002 Å
• b: 14.489 ± 0.002 Å
• c: 18.441 ± 0.003 Å
• α: 101.747 ± 0.004°
• β: 96.001 ± 0.003°
• γ: 99.667 ± 0.003°
• Cell volume: 3403.4 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.3696
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No