Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1520537
Preview
| Coordinates | 1520537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C71 H56 B2 F20 N4 O2 S2 |
|---|---|
| Calculated formula | C71 H56 B2 F20 N4 O2 S2 |
| SMILES | c12c3cccc1c1cc4c(cc1[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[n]2sn3)c1c(cc2c3c5c(ccc3)ns[n]5[B](c2c1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C4(CCCCCCCC)CCCCCCCC.C(=O)(C)C.C(=O)(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 | 14.5445 ± 0.0003 Å |
| b | 22.7136 ± 0.0006 Å |
| c | 19.7133 ± 0.0005 Å |
| α | 90° |
| β | 98.039 ± 0.002° |
| γ | 90° |
| Cell volume | 6448.4 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections | 0.2067 |
| Weighted residual factors for significantly intense reflections | 0.1884 |
| Weighted residual factors for all reflections included in the refinement | 0.2067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9865 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
1520537.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. |
1520537.cif |
| 139210 | 2015-06-14 | cif/ Adding structures of 1520535, 1520536, 1520537, 1520538, 1520539, 1520540 via cif-deposit CGI script. |
1520537.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.