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Information card for entry 1520535
Preview
| Coordinates | 1520535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H46 N4 S2 |
|---|---|
| Calculated formula | C41 H46 N4 S2 |
| 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 | 24.1082 ± 0.0009 Å |
| b | 18.137 ± 0.0007 Å |
| c | 16.7624 ± 0.0007 Å |
| α | 90° |
| β | 106.002 ± 0.004° |
| γ | 90° |
| Cell volume | 7045.4 ± 0.5 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for all reflections | 0.1513 |
| Weighted residual factors for significantly intense reflections | 0.1366 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520535.cif |
| 171007 | 2015-12-09 | cif/ Updating files of 1520535, 1520536, 1520537, 1520538, 1520539, 1520540 Original log message: Adding full bibliography for 1520535--1520540.cif. |
1520535.cif |
| 139210 | 2015-06-14 | cif/ Adding structures of 1520535, 1520536, 1520537, 1520538, 1520539, 1520540 via cif-deposit CGI script. |
1520535.cif |
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Users of the data should acknowledge the original authors of the
structural data.