Information card for entry 4112276

Structure parameters

• Formula: C92 H70 Cl2 F8 Fe2 N6 O9
• Calculated formula: C92 H66.5 Cl2 F8 Fe2 N6 O9
• Title of publication: Synthesis and Characterization of Carboxylate-Rich Complexes Having the {Fe2(μ-OH)2(μ-O2CR)}3+ and {Fe2(μ-O)(μ-O2CR)}3+ Cores of O2-Dependent Diiron Enzymes
• Authors of publication: Sungho Yoon; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 2666 - 2667
• a: 13.92 ± 0.002 Å
• b: 15.434 ± 0.002 Å
• c: 19.559 ± 0.003 Å
• α: 88.767 ± 0.002°
• β: 88.313 ± 0.002°
• γ: 84.813 ± 0.002°
• Cell volume: 4182.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.2057
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No