Information card for entry 4326561

Structure parameters

• Formula: C108.5 H139 Fe3 N4 O16
• Calculated formula: C108.5 H139 Fe3 N4 O16
• Title of publication: NMR Study of Ligand Exchange and Electron Self-Exchange between Oxo-Centered Trinuclear Clusters [Fe3(μ3-O)(μ-O2CR)6(4-R'py)3]+/0
• Authors of publication: Ghenadie Novitchi; Lothar Helm; Christopher E. Anson; Annie K. Powell; André E. Merbach
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10402 - 10416
• a: 12.8294 ± 0.0004 Å
• b: 15.2913 ± 0.0004 Å
• c: 27.2934 ± 0.0008 Å
• α: 100.128 ± 0.001°
• β: 92.063 ± 0.001°
• γ: 109.35 ± 0.001°
• Cell volume: 4947.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No