Information card for entry 1517842

Structure parameters

• Formula: C40 H53 B N P
• Calculated formula: C40 H53 B N P
• SMILES: P([C@@H]1C[C@@H]([B]2(C3CCCC2CCC3)C#[N]CCCC)c2ccccc12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.P([C@H]1C[C@H]([B]2(C3CCCC2CCC3)C#[N]CCCC)c2ccccc12)(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: 14.659 ± 0.0009 Å
• b: 12.4208 ± 0.0004 Å
• c: 20.7836 ± 0.0009 Å
• α: 90°
• β: 108.784 ± 0.003°
• γ: 90°
• Cell volume: 3582.7 ± 0.3 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: 0.0854
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No