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Information card for entry 1557397
Preview
| Coordinates | 1557397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H36 B Br |
|---|---|
| Calculated formula | C36 H36 B Br |
| SMILES | BrC1=C(B(c2c3c1ccc1c3c3c(cc1)cccc3c2)c1c(cc(cc1C(C)C)C(C)C)C(C)C)CCC |
| 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 | 8.4803 ± 0.0005 Å |
| b | 9.1672 ± 0.0005 Å |
| c | 19.9099 ± 0.0011 Å |
| α | 80.254 ± 0.004° |
| β | 85.195 ± 0.005° |
| γ | 68.593 ± 0.005° |
| Cell volume | 1419.82 ± 0.15 Å3 |
| Cell temperature | 150.03 ± 0.13 K |
| Ambient diffraction temperature | 150.03 ± 0.13 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257413 (current) | 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. |
1557397.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. |
1557397.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. |
1557397.cif |
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Users of the data should acknowledge the original authors of the
structural data.