Information card for entry 4106177

Structure parameters

• Common name: [Na(Et2O)2(NCMe)2][(HL)2Fe6]
• Formula: C58 H74 Fe6 N14 Na O2
• Calculated formula: C58 H74 Fe6 N14 Na O2
• SMILES: [NH]12c3c(cccc3)[N]34[Fe]567891[NH]1c%10c([N]%11%12CC%13(C)C[N]%14%15c%16ccccc%16[NH]%16[Fe]%17%18%19%20%21%14[N]%14(C%13)c%13c([NH]%22[Fe]%23%24%2546%18[N]4(CC(C)(C3)C[N]35c5ccccc5[NH]5[Fe]71%11%15%19([Fe]8%16%20%24435)[Fe]29%12%21%14%22%25)c1ccccc1[NH]%17%23)cccc%13)cccc%10.[Na]([O](CC)CC)([O](CC)CC)([N]#CC)[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: 10.207 ± 0.004 Å
• b: 11.848 ± 0.004 Å
• c: 12.43 ± 0.005 Å
• α: 95.754 ± 0.006°
• β: 93.572 ± 0.006°
• γ: 109.697 ± 0.005°
• Cell volume: 1400.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No