Information card for entry 1548460

Structure parameters

• Formula: C88 H62 B4 F40 O2 P2
• Calculated formula: C88 H62 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(cc(cc2C(C)C)C(C)C)C(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(cc(cc1C(C)C)C(C)C)C(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(cc(cc2C(C)C)C(C)C)C(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(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: 11.163 ± 0.0005 Å
• b: 16.2067 ± 0.0008 Å
• c: 24.8378 ± 0.0011 Å
• α: 76.432 ± 0.001°
• β: 87.505 ± 0.002°
• γ: 76.034 ± 0.002°
• Cell volume: 4238.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No