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Information card for entry 1540423
Preview
| Coordinates | 1540423.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H25 Br2 N O2 S2 Si |
|---|---|
| Calculated formula | C22 H25 Br2 N O2 S2 Si |
| SMILES | Brc1sc(Br)c2[Si](c3sc(/C=C(C#N)/C(=O)OCCCCCCCC)cc3c12)(C)C |
| Title of publication | Novel dithienosilole-based conjugated copolymers and their application in bulk heterojunction solar cells |
| Authors of publication | Liu, Lijie; Song, Jinsheng; Lu, Heng; Wang, Hua; Bo, Zhishan |
| Journal of publication | Polym. Chem. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 319 |
| a | 9.117 ± 0.003 Å |
| b | 9.259 ± 0.0018 Å |
| c | 16.283 ± 0.003 Å |
| α | 86.352 ± 0.001° |
| β | 86.17 ± 0.001° |
| γ | 69.853 ± 0.003° |
| Cell volume | 1286.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540423.cif |
| 176428 | 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. |
1540423.cif |
| 176206 | 2016-02-05 | cif/ Updating files of 1540423, 1540424 Original log message: Adding full bibliography for 1540423--1540424.cif. |
1540423.cif |
| 169736 | 2015-10-24 | cif/ Adding structures of 1540423, 1540424 via cif-deposit CGI script. |
1540423.cif |
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Users of the data should acknowledge the original authors of the
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