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Information card for entry 1557402
Preview
Coordinates | 1557402.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H42 B2 Br2 O2 |
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Calculated formula | C44 H42 B2 Br2 O2 |
SMILES | BrC1=C(c2ccc(cc2)C(C)(C)C)c2cc3c4c5c6c(cc(cc6cc(B1O)c25)C(C)(C)C)cc4B(C(Br)=C3c1ccc(cc1)C(C)(C)C)O |
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 | 42.071 ± 0.003 Å |
b | 29.3977 ± 0.001 Å |
c | 6.6541 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 8229.7 ± 0.7 Å3 |
Cell temperature | 120.01 ± 0.1 K |
Ambient diffraction temperature | 120.01 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 56 |
Hermann-Mauguin space group symbol | P c c n |
Hall space group symbol | -P 2ab 2ac |
Residual factor for all reflections | 0.1173 |
Residual factor for significantly intense reflections | 0.0907 |
Weighted residual factors for significantly intense reflections | 0.2404 |
Weighted residual factors for all reflections included in the refinement | 0.258 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1557402.html
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