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Information card for entry 1559877
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| Coordinates | 1559877.cif |
|---|---|
| Structure factors | 1559877.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2'-((5',5'''?-(4,4,9,9-Tetraoctyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']- dithiophene-2,7-diyl)bis([2,2'-bithiophene]-5',5-diyl))- bis(methanylylidene))dimalononitrile |
|---|---|
| Formula | C72 H82 N4 S6 |
| Calculated formula | C72 H82 N4 S6 |
| SMILES | c12cc3c(cc1c1c(cc(c4ccc(s4)c4sc(cc4)C=C(C#N)C#N)s1)C2(CCCCCCCC)CCCCCCCC)C(c1c3sc(c1)c1ccc(s1)c1sc(cc1)C=C(C#N)C#N)(CCCCCCCC)CCCCCCCC |
| 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 | 22.585 ± 0.003 Å |
| b | 8.3154 ± 0.001 Å |
| c | 17.9361 ± 0.0018 Å |
| α | 90° |
| β | 106.893 ± 0.006° |
| γ | 90° |
| Cell volume | 3223.1 ± 0.7 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.1143 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
1559877.cif 1559877.hkl |
| 260186 | 2020-12-29 | cif/ hkl/ Adding structures of 1559877 via cif-deposit CGI script. |
1559877.cif 1559877.hkl |
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