Information card for entry 4319478

Structure parameters

• Common name: [Fe(II)Fe(III)(BMDP)(O2CPh)3](BF4)
• Formula: C52 H50 B F4 Fe2 N8 O7
• Calculated formula: C52 H50 B F4 Fe2 N8 O7
• SMILES: [Fe]12345[O]6[Fe]7([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)(OC(=O)c1ccccc1)[n]1c2c(n(C)c1C[N]7(C)C[C@@H]6C[N]5(Cc1[n]3c3c(n1C)cccc3)Cc1[n]4c3c(n1C)cccc3)cccc2.[B](F)(F)(F)[F-]
• Title of publication: A Mixed Oxidation State, Binuclear Iron Complex Containing an Unsymmetrically Coordinating Ligand. A Ligand-Induced Switch in Redox Behavior
• Authors of publication: Joe H. Satcher,; Michael W. Droege; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1454 - 1458
• a: 14.181 ± 0.002 Å
• b: 18.883 ± 0.004 Å
• c: 19.008 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5090 ± 1.7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1515
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No