Information card for entry 1517844

Structure parameters

• Formula: C29 H18 B F10 P
• Calculated formula: C29 H18 B F10 P
• SMILES: [P]1(CC(=CC[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)(c1ccccc1)c1ccccc1
• 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: 10.067 ± 0.0007 Å
• b: 11.7645 ± 0.0011 Å
• c: 13.4704 ± 0.0013 Å
• α: 109.385 ± 0.003°
• β: 97.336 ± 0.005°
• γ: 114.39 ± 0.005°
• Cell volume: 1303.9 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No