Information card for entry 4131870

Structure parameters

• Formula: C32 H30 B F10 N
• Calculated formula: C32 H30 B F10 N
• SMILES: C(=C\[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C/C=C/c1ccccc1)\[NH+]1C(CCCC1(C)C)(C)C
• 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: 13.1325 ± 0.0004 Å
• b: 14.4932 ± 0.0004 Å
• c: 16.2201 ± 0.0005 Å
• α: 90°
• β: 107.206 ± 0.001°
• γ: 90°
• Cell volume: 2949.04 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No