Information card for entry 4105121

Structure parameters

• Common name: [Fe2(O)(H2O)2BPG2DEV](ClO4)2
• Formula: C41 H44 Cl2 Fe2 N6 O21
• Calculated formula: C41 H44 Cl2 Fe2 N6 O21.0004
• 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: 37.31 ± 0.007 Å
• b: 22.077 ± 0.004 Å
• c: 13.469 ± 0.003 Å
• α: 90°
• β: 96.178 ± 0.003°
• γ: 90°
• Cell volume: 11030 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1199
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No