Information card for entry 7106452

Structure parameters

• Common name: [PPh4]2[(HL)2Fe6Br6]
• Formula: C100 H102 Br6 Fe6 N14 O2 P2
• Calculated formula: C100 H102 Br6 Fe6 N14 O2 P2
• SMILES: CC12C[N]34c5ccccc5[NH]5[Fe]6789%103(Br)[N]3(C1)c1ccccc1[NH]1[Fe]%11%12%13%14%157([N]7%16CC%17(C)C[N]%18%19c%20ccccc%20[NH]%20[Fe]%21%22%23%2448([N]4(C2)c2ccccc2[NH]%21[Fe]2%13%16%18%22([NH](c8c7cccc8)[Fe]931%14%2342Br)(Br)[Fe]5%10%15%19%20%24([N]%11(C%17)c1ccccc1[NH]6%12)Br)Br)Br.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CN(C=O)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C
• 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: 12.8566 ± 0.0013 Å
• b: 13.5153 ± 0.0014 Å
• c: 15.7219 ± 0.0016 Å
• α: 91.218 ± 0.002°
• β: 110.219 ± 0.002°
• γ: 113.491 ± 0.002°
• Cell volume: 2310.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No