Information card for entry 1548464

Structure parameters

• Formula: C141 H111 B6 F60 O3 P3
• Calculated formula: C141 H111 B6 F60 O3 P3
• SMILES: [P@]12(CCC(=[O][B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)CC[P@]3(CCC(=[O][B](CC[P@@]4(CCC(=[O][B](CC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B]4(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(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B]3(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(C)(C)C)[B]2(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(C)(C)C.[P@@]12(CCC(=[O][B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)CC[P@@]3(CCC(=[O][B](CC[P@]4(CCC(=[O][B](CC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B]4(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(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B]3(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(C)(C)C)[B]2(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(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: 12.2916 ± 0.0001 Å
• b: 38.2278 ± 0.0004 Å
• c: 34.996 ± 0.0004 Å
• α: 90°
• β: 90.268 ± 0.003°
• γ: 90°
• Cell volume: 16443.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1379
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No