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Information card for entry 1520539
Preview
| Coordinates | 1520539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6,6-dimethyl-8-octyl-3-(5-octylthiophen-2-yl)-6H-5,9-dithia-4,5al4-diaza-6l4-boracyclopenta[e]acenaphthylene |
|---|---|
| Formula | C32 H45 B N2 S3 |
| Calculated formula | C32 H45 B N2 S3 |
| SMILES | s1nc2c3[n]1[B](c1c(sc(c1)CCCCCCCC)c3ccc2c1sc(cc1)CCCCCCCC)(C)C |
| 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 | 6.524 ± 0.0006 Å |
| b | 13.6675 ± 0.0011 Å |
| c | 18.0034 ± 0.0017 Å |
| α | 98.64 ± 0.007° |
| β | 95.792 ± 0.008° |
| γ | 101.67 ± 0.008° |
| Cell volume | 1539.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.1247 |
| Residual factor for significantly intense reflections | 0.0868 |
| Weighted residual factors for significantly intense reflections | 0.2351 |
| Weighted residual factors for all reflections included in the refinement | 0.2689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520539.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. |
1520539.cif |
| 139210 | 2015-06-14 | cif/ Adding structures of 1520535, 1520536, 1520537, 1520538, 1520539, 1520540 via cif-deposit CGI script. |
1520539.cif |
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Users of the data should acknowledge the original authors of the
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