Information card for entry 1556655

Structure parameters

• Formula: C43 H24 B2 F20 N2
• Calculated formula: C43 H24 B2 F20 N2
• SMILES: [B](CC1=CCCCC1CC[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n]1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n]1ccccc1
• 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: 9.0564 ± 0.001 Å
• b: 10.3497 ± 0.0009 Å
• c: 21.915 ± 0.002 Å
• α: 91.873 ± 0.006°
• β: 96.63 ± 0.007°
• γ: 96.996 ± 0.006°
• Cell volume: 2022.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No