Information card for entry 7126778

Structure parameters

• Formula: C55 H44 B F10 O P
• Calculated formula: C55 H44 B F10 O P
• SMILES: [P@+]12(C[C@@H](CC1)[B](OC(=C[C@H]2c1ccccc1)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P@@+]12(C[C@H](CC1)[B](OC(=C[C@@H]2c1ccccc1)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: A rare olefin 1,1-carboboration reaction opens a synthetic pathway to an unusually structured frustrated Lewis pair.
• Authors of publication: Chen, Chaohuang; Daniliuc, Constantin G.; Mück-Lichtenfeld, Christian; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 62
• Pages of publication: 8806 - 8809
• a: 12.0862 ± 0.0003 Å
• b: 17.6699 ± 0.0004 Å
• c: 21.1798 ± 0.0005 Å
• α: 90°
• β: 99.967 ± 0.001°
• γ: 90°
• Cell volume: 4454.93 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No