Information card for entry 4112274

Structure parameters

• Formula: C97.25 H94.5 Cl6.5 Fe2 N4 O11
• Calculated formula: C97.25 H93 Cl6.5 Fe2 N4 O11
• 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: 15.385 ± 0.009 Å
• b: 28.695 ± 0.017 Å
• c: 21.194 ± 0.012 Å
• α: 90°
• β: 91.151 ± 0.012°
• γ: 90°
• Cell volume: 9355 ± 9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1716
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No