Information card for entry 7106451

Structure parameters

• Common name: (HL)2Fe6Br6
• Formula: C46 H48 Br6 Fe6 N12
• Calculated formula: C46 H42 Br6 Fe6 N12
• SMILES: C1C2(C)C[N]34[Fe]56789%10([N]%111c1ccccc1[NH]1[Fe]%12%13%14%157%11([N]7(C2)c2c(cccc2)[NH]2[Fe]%11%1646%127(Br)[NH]4c6c(cccc6)[N]67CC%12(C[N]%17%18c%19c(cccc%19)[NH]%13[Fe]%13%142%116%17(Br)[Fe]2691%15%18([N](C%12)(c1c(cccc1)[NH]82)[Fe]%10%1647%136([NH]5c1c3cccc1)Br)Br)C)Br)Br
• Title of publication: Expanded redox accessibility via ligand substitution in an octahedral Fe6Br6 cluster"
• Authors of publication: Harris, T. David; Zhao, Qinliang; Sánchez, Raúl Hernández; Betley, Theodore A.
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6344 - 6346
• a: 12.475 ± 0.004 Å
• b: 12.475 ± 0.004 Å
• c: 26.82 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3614.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No