Information card for entry 1556651

Structure parameters

• Formula: C46 H38 B Cl2 F10 P
• Calculated formula: C46 H38 B Cl2 F10 P
• SMILES: [P+]([C@@]12CC(=C)[C@H]3[C@]([C@H](C=C)CCC3)(C[B](C2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[P+]([C@]12CC(=C)[C@@H]3[C@@]([C@@H](C=C)CCC3)(C[B](C2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Borane-induced ring closure reaction of oligomethylene-linked bis-allenes
• Authors of publication: Tao, Xin; Škoch, Karel; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1542 - 1548
• a: 11.1982 ± 0.0012 Å
• b: 11.5411 ± 0.0013 Å
• c: 16.5533 ± 0.0016 Å
• α: 96.789 ± 0.006°
• β: 96.943 ± 0.007°
• γ: 106.576 ± 0.007°
• Cell volume: 2009 ± 0.4 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: 0.097
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No