Information card for entry 4106180

Structure parameters

• Common name: [(HL)2Fe6(NCMe)6][PF6]3
• Formula: C66 H78 F18 Fe6 N20 O P3
• Calculated formula: C66 H78 F18 Fe6 N20 O P3
• 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: 13.01 ± 0.006 Å
• b: 16.993 ± 0.007 Å
• c: 17.914 ± 0.008 Å
• α: 90°
• β: 92.74 ± 0.03°
• γ: 90°
• Cell volume: 3956 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No