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Information card for entry 4131871
Preview
Coordinates | 4131871.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H34 B F10 N |
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Calculated formula | C40 H34 B F10 N |
SMILES | C(=C\[B](C#Cc1ccccc1)(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 | 9.4038 ± 0.0003 Å |
b | 10.8415 ± 0.0003 Å |
c | 18.5386 ± 0.0006 Å |
α | 96.508 ± 0.001° |
β | 101.595 ± 0.001° |
γ | 105.266 ± 0.001° |
Cell volume | 1758.27 ± 0.09 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 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 | 0.0836 |
Residual factor for significantly intense reflections | 0.0639 |
Weighted residual factors for significantly intense reflections | 0.1293 |
Weighted residual factors for all reflections included in the refinement | 0.1458 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4131871.html
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Users of the data should acknowledge the original authors of the
structural data.