Information card for entry 4116246

Structure parameters

• Formula: C45 H69 Fe3 N3 O13
• Calculated formula: C45 H69 Fe3 N3 O13
• 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: 11.6077 ± 0.001 Å
• b: 19.764 ± 0.002 Å
• c: 11.9384 ± 0.001 Å
• α: 90°
• β: 106.69 ± 0.002°
• γ: 90°
• Cell volume: 2623.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No