Information card for entry 4124377

Structure parameters

• Formula: C92 H132 Fe6 N24
• Calculated formula: C92 H132 Fe6 N24
• SMILES: CC12C[N]34c5ccccc5[NH]5[Fe]6789%103(C#N)[N]3(C2)c2ccccc2[NH]2[Fe]%11%12%13%14%157([N]7%16CC%17(C)C[N]%11(c%11ccccc%11[NH]%10%15)[Fe]%10%11%1559%13([N]5(C%17)c9ccccc9[NH]%15[Fe]9%13%1546%10([N]4(C1)c1ccccc1[NH]%15[Fe]1%14%16%115%13([Fe]832%1294([NH]1c1c7cccc1)C#N)C#N)C#N)C#N)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC.C(#N)C.C(#N)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C(#N)C.C(#N)C
• 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: 12.459 ± 0.004 Å
• b: 17.98 ± 0.005 Å
• c: 22.485 ± 0.005 Å
• α: 90°
• β: 113.923 ± 0.013°
• γ: 90°
• Cell volume: 4604 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.1509
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No