Information card for entry 4112275

Structure parameters

• Formula: C48 H38 F4 Fe N4 O4
• Calculated formula: C48 H38 F4 Fe N4 O4
• SMILES: [Fe](OC(=O)c1c(c2ccc(F)cc2)cccc1c1ccc(F)cc1)(OC(=O)c1c(c2ccc(F)cc2)cccc1c1ccc(F)cc1)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C
• 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: 11.0023 ± 0.0016 Å
• b: 13.702 ± 0.002 Å
• c: 15.552 ± 0.002 Å
• α: 68.884 ± 0.002°
• β: 88.421 ± 0.002°
• γ: 77.728 ± 0.002°
• Cell volume: 2134 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No