Information card for entry 4126672

Structure parameters

• Formula: C80 H82 Al B F21 P Ru S
• Calculated formula: C80 H82 Al B F21 P Ru S
• SMILES: [RuH]1234567([Al]([S]1c1c(cccc1c1c(cc(cc1C)C)C)[c]12[c]3([cH]4[c]5([cH]6[c]71C)C)C)(CC(C)C)CC(C)C)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)F
• Title of publication: Cooperative Al-H Bond Activation in DIBAL-H: Catalytic Generation of an Alumenium-Ion-Like Lewis Acid for Hydrodefluorinative Friedel-Crafts Alkylation.
• Authors of publication: Forster, Francis; Metsanen, Toni T.; Irran, Elisabeth; Hrobarik, Peter; Oestreich, Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.6837 ± 0.0004 Å
• b: 16.9732 ± 0.0004 Å
• c: 18.0405 ± 0.0005 Å
• α: 95.332 ± 0.002°
• β: 99.221 ± 0.003°
• γ: 104.606 ± 0.003°
• Cell volume: 3673.41 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No