Information card for entry 1520538
| Formula |
C42 H49 B N2 S3 |
| Calculated formula |
C42 H49 B N2 S3 |
| SMILES |
CCCCCCCCc1cc2c(c3c4c(c(cc3)c3ccc(CCCCCCCC)s3)ns[n]4[B]2(c2ccccc2)c2ccccc2)s1 |
| Title of publication |
Enhancing electron affinity and tuning band gap in donor–acceptor organic semiconductors by benzothiadiazole directed C–H borylation |
| Authors of publication |
Crossley, D. L.; Cade, I. A.; Clark, E. R.; Escande, A.; Humphries, M. J.; King, S. M.; Vitorica-Yrezabal, I.; Ingleson, M. J.; Turner, M. L. |
| Journal of publication |
Chem. Sci. |
| Year of publication |
2015 |
| Journal volume |
6 |
| Journal issue |
9 |
| Pages of publication |
5144 |
| a |
6.3487 ± 0.0006 Å |
| b |
16.1168 ± 0.0015 Å |
| c |
19.3671 ± 0.0017 Å |
| α |
74.649 ± 0.008° |
| β |
85.857 ± 0.008° |
| γ |
83.373 ± 0.008° |
| Cell volume |
1896.4 ± 0.3 Å3 |
| Cell temperature |
220 K |
| Ambient diffraction temperature |
220 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1482 |
| Residual factor for significantly intense reflections |
0.1185 |
| Weighted residual factors for all reflections |
0.3498 |
| Weighted residual factors for significantly intense reflections |
0.3212 |
| Weighted residual factors for all reflections included in the refinement |
0.3498 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.9336 |
| Diffraction radiation wavelength |
1.5418 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/1520538.html
