Information card for entry 4105122

Structure parameters

• Common name: [Fe2(O)(O2CAriPrO)BPG2DEV](ClO4)
• Formula: C55.5 H59.44 Cl2.56 Fe2 N6 O16.97
• Calculated formula: C55.5 H59.443 Cl2.557 Fe2 N6 O16.9715
• Title of publication: Modeling the Syn Disposition of Nitrogen Donors in Non-Heme Diiron Enzymes. Synthesis, Characterization, and Hydrogen Peroxide Reactivity of Diiron(III) Complexes with the Syn N-Donor Ligand H2BPG2DEV
• Authors of publication: Simone Friedle; Jeremy J. Kodanko; Anna J. Morys; Takahiro Hayashi; Pierre Moënne-Loccoz; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14508 - 14520
• a: 33.486 ± 0.011 Å
• b: 17.521 ± 0.006 Å
• c: 38.95 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22852 ± 13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No