Information card for entry 1557405
| Formula |
C62 H56 B2 Br2 |
| Calculated formula |
C62 H56 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 |
9.836 ± 0.002 Å |
| b |
10.894 ± 0.002 Å |
| c |
14.514 ± 0.003 Å |
| α |
82.02 ± 0.03° |
| β |
73.02 ± 0.03° |
| γ |
71.06 ± 0.03° |
| Cell volume |
1405.2 ± 0.6 Å3 |
| Cell temperature |
120 ± 0.1 K |
| Ambient diffraction temperature |
120 ± 0.1 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 |
0.1034 |
| Residual factor for significantly intense reflections |
0.0698 |
| Weighted residual factors for significantly intense reflections |
0.1328 |
| Weighted residual factors for all reflections included in the refinement |
0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.02 |
| Diffraction radiation probe |
x-ray |
| 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/1557405.html
