Information card for entry 4116243

Structure parameters

• Formula: C45 H69 Fe3 N3 O13
• Calculated formula: C45 H69 Fe3 N3 O13
• SMILES: [Fe]1234([O]5[Fe]6(OC(C(C)(C)C)=[O][Fe]5([O]=C(O6)C(C)(C)C)([O]=C(O1)C(C)(C)C)(OC(=[O]2)C(C)(C)C)[n]1ccccc1)([O]=C(O3)C(C)(C)C)(OC(=[O]4)C(C)(C)C)[n]1ccccc1)[n]1ccccc1
• Title of publication: Multi-Temperature Crystallographic Studies of Mixed-Valence Polynuclear Complexes; Valence Trapping Process in the Trinuclear Oxo-Bridged Iron Compound, [Fe3O(O2CC(CH3)3)6(C5H5N)3]
• Authors of publication: Claire Wilson; Bo B. Iversen; Jacob Overgaard; Finn K. Larsen; Guang Wu; Sergiu P. Palii; Grigore A. Timco; Nicolae V. Gerbeleu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 11370 - 11379
• a: 11.573 ± 0.002 Å
• b: 19.725 ± 0.004 Å
• c: 11.847 ± 0.002 Å
• α: 90°
• β: 106.469 ± 0.009°
• γ: 90°
• Cell volume: 2593.4 ± 0.8 ų
• Cell temperature: 35 ± 2 K
• Ambient diffraction temperature: 35 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No