Information card for entry 4106181

Structure parameters

• Common name: [(HL)2Fe6(NCMe)6][PF6]4
• Formula: C62 H72 F24 Fe6 N20 P4
• Calculated formula: C62 H72 F24 Fe6 N20 P4
• SMILES: CC12C[N]34c5ccccc5[NH]5[Fe]6789%103([N]3(C1)c1ccccc1[NH]1[Fe]%11%12%13%1473([N]#CC)[Fe]37%15%1681([N]1(c8ccccc8[NH]63)CC3(C)C[N]67c7ccccc7[NH]%12[Fe]78%12%13%156([N]6(C3)c3ccccc3[NH]3[Fe]59%16186([N]#CC)[Fe]14%10%14%123([N]%11(C2)c2ccccc2[NH]71)[N]#CC)[N]#CC)[N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• 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: 24.607 ± 0.004 Å
• b: 15.053 ± 0.003 Å
• c: 21.417 ± 0.004 Å
• α: 90°
• β: 110.316 ± 0.003°
• γ: 90°
• Cell volume: 7440 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No