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Information card for entry 1520538
Preview
| Coordinates | 1520538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1520538.cif |
| 176428 | 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. |
1520538.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. |
1520538.cif |
| 139210 | 2015-06-14 | cif/ Adding structures of 1520535, 1520536, 1520537, 1520538, 1520539, 1520540 via cif-deposit CGI script. |
1520538.cif |
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Users of the data should acknowledge the original authors of the
structural data.