Information card for entry 1548459

Structure parameters

• Formula: C106 H66 B4 F40 O2 P2
• Calculated formula: C106 H66 B4 F40 O2 P2
• SMILES: [P@]12([B](C(=[O][B](CC[P@@]3([B](C(=[O][B](CC2)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)CC3)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)CC1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P@@]12([B](C(=[O][B](CC[P@]3([B](C(=[O][B](CC2)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)CC3)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)CC1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)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: 23.2043 ± 0.001 Å
• b: 30.9754 ± 0.0012 Å
• c: 14.803 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10639.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.1081
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No