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Information card for entry 1557397
Preview
Coordinates | 1557397.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H36 B Br |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1557397.html
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