Information card for entry 1548461

Structure parameters

• Formula: C31 H32 B F10 P
• Calculated formula: C31 H32 B F10 P
• SMILES: [PH+]1(CC[B](CC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs.
• Authors of publication: Wang, Long; Dong, Shunxi; Daniliuc, Constantin G.; Liu, Lei; Grimme, Stefan; Knitsch, Robert; Eckert, Hellmut; Hansen, Michael Ryan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1544 - 1550
• a: 17.6792 ± 0.0014 Å
• b: 8.532 ± 0.0007 Å
• c: 19.5972 ± 0.0015 Å
• α: 90°
• β: 99.052 ± 0.004°
• γ: 90°
• Cell volume: 2919.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No