Information card for entry 4106178

Structure parameters

• Common name: [(HL)2Fe6(NCMe)2]PF6
• Formula: C54 H60 F6 Fe6 N16 P
• Calculated formula: C54 H60 F6 Fe6 N16 P
• SMILES: CC12C[N]34c5ccccc5[NH]5[Fe]6789%10%11([N]%12%13CC%14(C[N]%156c6ccccc6[NH]6[Fe]%16%17%18358([N]#CC)[Fe]35849([NH]7c4c%12cccc4)[NH]4c7ccccc7[N]3(C2)[Fe]2379%175[N]%16(C1)c1ccccc1[NH]2[Fe]1%11%156%189[N]2(C%14)c5ccccc5[NH]3[Fe]%10%1384712[N]#CC)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 10.089 ± 0.007 Å
• b: 11.036 ± 0.008 Å
• c: 25.286 ± 0.018 Å
• α: 90°
• β: 98.095 ± 0.015°
• γ: 90°
• Cell volume: 2787 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1558
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2412
• Weighted residual factors for all reflections included in the refinement: 0.2792
• 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: No
• Has Fobs: No