Information card for entry 4122036

Structure parameters

• Formula: C43 H40 B F10 O P Si
• Calculated formula: C43 H40 B F10 O P Si
• SMILES: P1(=[O][B](C(=C([Si](C)(C)C)\c2ccccc2)\CC1)(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: Frustrated lewis pair modification by 1,1-carboboration: disclosure of a phosphine oxide triggered nitrogen monoxide addition to an intramolecular p/b frustrated lewis pair.
• Authors of publication: Liedtke, René; Scheidt, Felix; Ren, Jinjun; Schirmer, Birgitta; Cardenas, Allan Jay P.; Daniliuc, Constantin G.; Eckert, Hellmut; Warren, Timothy H.; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 9014 - 9027
• a: 12.1881 ± 0.0007 Å
• b: 18.7211 ± 0.0006 Å
• c: 18.1264 ± 0.0003 Å
• α: 90°
• β: 106.404 ± 0.002°
• γ: 90°
• Cell volume: 3967.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No