Information card for entry 4131872

Structure parameters

• Formula: C42 H36 B F10 N O
• Calculated formula: C42 H36 B F10 N O
• SMILES: O(C(=C)C#Cc1ccccc1)[B](/C=C(C/C=C/c1ccccc1)\[NH+]1C(CCCC1(C)C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 21.1713 ± 0.0005 Å
• b: 9.5824 ± 0.0002 Å
• c: 20.2501 ± 0.0003 Å
• α: 90°
• β: 117.812 ± 0.0001°
• γ: 90°
• Cell volume: 3633.61 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0914
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No