Information card for entry 4326560

Structure parameters

• Formula: C47 H58 Cl Fe3 N3 O21.5
• Calculated formula: C47 H45 Cl Fe3 N3 O21.5
• 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: 7.6728 ± 0.001 Å
• b: 13.847 ± 0.002 Å
• c: 26.316 ± 0.003 Å
• α: 90.535 ± 0.012°
• β: 92.815 ± 0.011°
• γ: 102.893 ± 0.012°
• Cell volume: 2721.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No