Information card for entry 4122041

Structure parameters

• Formula: C49 H45 B F10 N O2 P2 Si
• Calculated formula: C49 H45 B F10 N O2 P2 Si
• SMILES: P1(=[N]([B](C(=C1[Si](C)(C)C)CCP(=O)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=O)(c1ccccc1)c1ccccc1
• 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: 13.3931 ± 0.0008 Å
• b: 23.7899 ± 0.0008 Å
• c: 17.4115 ± 0.0014 Å
• α: 90°
• β: 94.329 ± 0.004°
• γ: 90°
• Cell volume: 5531.8 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No