Information card for entry 1557406
| Formula |
C64 H68 B2 Br2 |
| Calculated formula |
C58 H54 B2 Br2 |
| Title of publication |
The synthesis of brominated-boron-doped PAHs by alkyne 1,1-bromoboration: mechanistic and functionalisation studies |
| Authors of publication |
Yuan, K.; Kahan, R. J.; Si, C.; Williams, A.; Kirschner, S.; Uzelac, M.; Zysman-Colman, E.; Ingleson, M. J. |
| Journal of publication |
Chemical Science |
| Year of publication |
2020 |
| Journal volume |
11 |
| Journal issue |
12 |
| Pages of publication |
3258 - 3267 |
| a |
13.45 ± 0.003 Å |
| b |
14.624 ± 0.003 Å |
| c |
15.214 ± 0.003 Å |
| α |
91.36 ± 0.03° |
| β |
92.15 ± 0.03° |
| γ |
116.43 ± 0.03° |
| Cell volume |
2675.1 ± 1.2 Å3 |
| Cell temperature |
120 ± 2 K |
| Ambient diffraction temperature |
120 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0889 |
| Residual factor for significantly intense reflections |
0.0668 |
| Weighted residual factors for significantly intense reflections |
0.1815 |
| Weighted residual factors for all reflections included in the refinement |
0.1948 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.032 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/1557406.html
