Information card for entry 1550009

Structure parameters

• Formula: C66 H11 Al F45 N O3
• Calculated formula: C66 H11 Al F45 N O3
• SMILES: c1(ccccc1)C.[Al](OC(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)(OC(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)(OC(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)[N]#CC
• Title of publication: Al(OCArF3)₃ - a thermally stable Lewis superacid.
• Authors of publication: Kögel, Julius F; Timoshkin, Alexey Y.; Schröder, Artem; Lork, Enno; Beckmann, Jens
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 43
• Pages of publication: 8178 - 8183
• a: 13.2289 ± 0.0003 Å
• b: 14.1466 ± 0.0003 Å
• c: 17.4224 ± 0.0004 Å
• α: 86.299 ± 0.001°
• β: 85.794 ± 0.001°
• γ: 67.503 ± 0.001°
• Cell volume: 3001.9 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0482
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No