Information card for entry 1556650

Structure parameters

• Formula: C46 H38 B Cl2 F10 P
• Calculated formula: C46 H38 B Cl2 F10 P
• SMILES: [B]1(C[C@]23[C@@H](C=C)CCC[C@@H]2C(=C)C[C@]1(C3)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl.[B]1(C[C@@]23[C@H](C=C)CCC[C@H]2C(=C)C[C@@]1(C3)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.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: 11.605 ± 0.0003 Å
• b: 20.1373 ± 0.0004 Å
• c: 17.8823 ± 0.0004 Å
• α: 90°
• β: 102.818 ± 0.002°
• γ: 90°
• Cell volume: 4074.83 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No