Information card for entry 7041187

Structure parameters

• Formula: C33 H30 B F10 P
• Calculated formula: C33 H30 B F10 P
• SMILES: [PH+](CC[B](C)(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: Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair.
• Authors of publication: Frömel, Silke; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 19230 - 19233
• a: 11.7033 ± 0.0002 Å
• b: 14.0272 ± 0.0003 Å
• c: 18.5652 ± 0.0006 Å
• α: 90°
• β: 92.943 ± 0.001°
• γ: 90°
• Cell volume: 3043.73 ± 0.13 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: 0.1748
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No