Information card for entry 1517845

Structure parameters

• Formula: C35 H30 B F10 P
• Calculated formula: C35 H30 B F10 P
• SMILES: [P]1([B](CC=C(C1)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: α-CH Acidity of Alkyl-B(C6F5)2 Compounds ‒ the Role of Stabilized Borataalkene Formation in Frustrated Lewis Pair Chemistry
• Authors of publication: Erker, G.; Kehr, Gerald; Daniliuc, Constantin Gabriel; Mück-Lichtenfeld, Christian; Chen, Guo-Qiang; Moquist, Philip; Bussmann, Kathrin
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• a: 9.1195 ± 0.0003 Å
• b: 19.955 ± 0.0005 Å
• c: 18.047 ± 0.0005 Å
• α: 90°
• β: 91.39 ± 0.002°
• γ: 90°
• Cell volume: 3283.22 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No