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Information card for entry 7233889
Preview
| Coordinates | 7233889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H4 N4 S3 |
|---|---|
| Calculated formula | C12 H4 N4 S3 |
| SMILES | s1nc2nc3c4ccsc4c4sccc4c3nc2n1 |
| Title of publication | The effect of thiadiazole out-backbone displacement in indacenodithiophene semiconductor polymers |
| Authors of publication | Miquel Planells; Mark Nikolka; Michael Hurhangee; Pabitra S. Tuladhar; Andrew J. P. White; James R. Durrant; Henning Sirringhaus; Iain McCulloch |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2014 |
| Journal volume | 2 |
| Pages of publication | 8789 - 8795 |
| a | 7.22656 ± 0.00017 Å |
| b | 18.9016 ± 0.0004 Å |
| c | 8.35979 ± 0.00018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1141.89 ± 0.04 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7233889.cif |
| 218346 | 2019-09-17 | cif/ Adding structures of 7233889 via cif-deposit CGI script. |
7233889.cif |
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Users of the data should acknowledge the original authors of the
structural data.