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Information card for entry 1559878
Preview
| Coordinates | 1559878.cif |
|---|---|
| Structure factors | 1559878.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2'-((5',5'''?-(6,6,12,12-Tetraoctyl-6,12-dihydroindeno[1,2-b]- fluorene-2,8-diyl)bis([2'',2'''-bithiophene]-5'',5'-diyl))bis- (methanylylidene))dimalononitrile |
|---|---|
| Formula | C76 H86 N4 S4 |
| Calculated formula | C76 H86 N4 S4 |
| Title of publication | Low-bandgap push–pull molecules in polymer matrices for use in thin-film organic photovoltaic devices |
| Authors of publication | Brunner, Pierre-Louis M.; Beaudoin, Daniel; Heskia, Alice; Maris, Thierry; Dubois, Marc-André; Wuest, James D. |
| Journal of publication | Canadian Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 98 |
| Pages of publication | 564 - 574 |
| a | 11.4541 ± 0.0003 Å |
| b | 13.8929 ± 0.0003 Å |
| c | 22.6243 ± 0.0006 Å |
| α | 86.6407 ± 0.0015° |
| β | 80.1601 ± 0.0014° |
| γ | 69.4562 ± 0.0012° |
| Cell volume | 3321.66 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1137 |
| Residual factor for significantly intense reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.2893 |
| Weighted residual factors for all reflections included in the refinement | 0.3025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559878.cif 1559878.hkl |
| 260187 | 2020-12-29 | cif/ hkl/ Adding structures of 1559878 via cif-deposit CGI script. |
1559878.cif 1559878.hkl |
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Users of the data should acknowledge the original authors of the
structural data.