Information card for entry 4106176

Structure parameters

• Common name: [HL]2Fe6, 6C6H6
• Formula: C82 H80 Fe6 N12
• Calculated formula: C82 H79.98 Fe6 N12
• Title of publication: [(HL)2Fe6(NCMe)m]n+ (m = 0, 2, 4, 6; n= -1, 0, 1, 2, 3, 4, 6): An Electron-Transfer Series Featuring Octahedral Fe6 Clusters Supported by a Hexaamide Ligand Platform
• Authors of publication: Qinliang Zhao; T. David Harris; Theodore A. Betley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8293 - 8306
• a: 15.726 ± 0.006 Å
• b: 15.726 ± 0.006 Å
• c: 24.027 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5146 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No