Information card for entry 4105123

Structure parameters

• Common name: [Fe2(O)(CO3)BPG2DEV]
• Formula: C46 H54 Fe2 N6 O16
• Calculated formula: C46 H54 Fe2 N6 O16
• 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: 29.39 ± 0.02 Å
• b: 19.541 ± 0.013 Å
• c: 16.328 ± 0.011 Å
• α: 90°
• β: 103.023 ± 0.012°
• γ: 90°
• Cell volume: 9136 ± 11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No