Information card for entry 4122048

Structure parameters

• Formula: C49 H45 B F10 P2 S Si
• Calculated formula: C49 H45 B F10 P2 S Si
• SMILES: [P]1([B](C(=C1[Si](C)(C)C)CCP(=S)(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)(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: 10.5872 ± 0.0001 Å
• b: 11.9366 ± 0.0002 Å
• c: 20.6634 ± 0.0004 Å
• α: 76.427 ± 0.001°
• β: 89.214 ± 0.001°
• γ: 66.986 ± 0.001°
• Cell volume: 2327.47 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No