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Information card for entry 1557405
Preview
| Coordinates | 1557405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557405.cif |
| 257413 | 2020-10-06 | cif/ Updating files of 1557396, 1557397, 1557398, 1557399, 1557400, 1557401, 1557402, 1557403, 1557404, 1557405, 1557406 Original log message: Adding full bibliography for 1557396--1557406.cif. |
1557405.cif |
| 250257 | 2020-04-05 | cif/ Updating files of 1557396, 1557397, 1557398, 1557399, 1557400, 1557401, 1557402, 1557403, 1557404, 1557405, 1557406 Original log message: Adding full bibliography for 1557396--1557406.cif. |
1557405.cif |
| 248518 | 2020-02-28 | cif/ Adding structures of 1557396, 1557397, 1557398, 1557399, 1557400, 1557401, 1557402, 1557403, 1557404, 1557405, 1557406 via cif-deposit CGI script. |
1557405.cif |
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Users of the data should acknowledge the original authors of the
structural data.