Information card for entry 4131875

Structure parameters

• Formula: C43 H42 B2 F15 N
• Calculated formula: C43 H42 B2 F15 N
• SMILES: N1(C2=[CH]3[B]4([H][B]34(C(C2)Cc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C(CCCC1(C)C)(C)C.CCCCC
• Title of publication: Formation of Reactive π-Conjugated Frustrated N/B Pairs by Borane-Induced Propargyl Amine Rearrangement.
• Authors of publication: Wang, Tongdao; Daniliuc, Constantin G.; Mück-Lichtenfeld, Christian; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 10
• Pages of publication: 3635 - 3643
• a: 11.3453 ± 0.0011 Å
• b: 12.0116 ± 0.0012 Å
• c: 16.1572 ± 0.0017 Å
• α: 74.992 ± 0.005°
• β: 72.799 ± 0.005°
• γ: 85.628 ± 0.005°
• Cell volume: 2031.6 ± 0.4 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: 0.0754
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No