Information card for entry 1556653

Structure parameters

• Formula: C27 H21 B F10
• Calculated formula: C27 H21 B F10
• SMILES: C=C[C@H]1[C@]2(CB(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)[C@@H](CCC1)C(=C)CC(=C)C2.C=C[C@@H]1[C@@]2(CB(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)[C@H](CCC1)C(=C)CC(=C)C2
• 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: 6.4255 ± 0.0004 Å
• b: 17.461 ± 0.001 Å
• c: 21.2763 ± 0.0013 Å
• α: 90°
• β: 95.037 ± 0.004°
• γ: 90°
• Cell volume: 2377.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No