Information card for entry 4124378

Structure parameters

• Formula: C56 H70 Fe6 N20 Na O8
• Calculated formula: C56 H70 Fe6 N20 Na O8
• SMILES: [N]123c4ccccc4[NH]4[Fe]56(C#N)[NH]7[Fe]81([NH]1c9ccccc9[N]98[Fe]8%10(C#N)[NH]%11c%12c([N]%10(CC(C)(C9)C2)[Fe]34(C#N)[NH]2c3c([N]45CC5(C)C[N]9([Fe]1(C#N)([NH]8c1c9cccc1)[N]6(C5)c1ccccc71)[Fe]%1124C#N)cccc3)cccc%12)C#N.[OH2][Na+]([OH2])([OH2])([OH2])([N]#CC)[N]#CC.O.O.O.O
• Title of publication: Ligand Field Strength Mediates Electron Delocalization in Octahedral [((H)L)2Fe6(L')m](n+) Clusters.
• Authors of publication: Hernández Sánchez, Raúl; Zheng, Shao-Liang; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 11126 - 11143
• a: 11.3522 ± 0.0009 Å
• b: 11.933 ± 0.0009 Å
• c: 12.6036 ± 0.001 Å
• α: 81.788 ± 0.001°
• β: 84.609 ± 0.001°
• γ: 64.472 ± 0.001°
• Cell volume: 1523.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0576
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No