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Information card for entry 1559375
Preview
| Coordinates | 1559375.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H88 Cl2 N8 O2 S5 |
|---|---|
| Calculated formula | C82 H88 Cl2 N8 O2 S5 |
| SMILES | s1c2c(sc(/C=C3/C(c4c(C3=O)ccc(Cl)c4)=C(C#N)C#N)c2CCCCCCCCCCC)c2n(c3c4n(c5c(sc6c5sc(/C=C5/C(c7c(C5=O)ccc(Cl)c7)=C(C#N)C#N)c6CCCCCCCCCCC)c4c4nsnc4c3c12)C[C@H](CCCC)CC)C[C@H](CCCC)CC.s1c2c(sc(/C=C3/C(c4c(C3=O)ccc(Cl)c4)=C(C#N)C#N)c2CCCCCCCCCCC)c2n(c3c4n(c5c(sc6c5sc(/C=C5/C(c7c(C5=O)ccc(Cl)c7)=C(C#N)C#N)c6CCCCCCCCCCC)c4c4nsnc4c3c12)C[C@@H](CCCC)CC)C[C@@H](CCCC)CC |
| Title of publication | Effect of the chlorine substitution position of the end-group on intermolecular interactions and photovoltaic performance of small molecule acceptors |
| Authors of publication | Li, Xiaojun; Angunawela, Indunil; Chang, Yuan; Zhou, Jiadong; Huang, He; Zhong, Lian; Liebman-Pelaez, Alex; Zhu, Chenhui; Meng, Lei; Xie, Zengqi; Ade, Harald; Yan, He; Li, Yongfang |
| Journal of publication | Energy & Environmental Science |
| Year of publication | 2020 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 5028 - 5038 |
| a | 13.6375 ± 0.0006 Å |
| b | 15.398 ± 0.0005 Å |
| c | 19.4824 ± 0.0006 Å |
| α | 105.241 ± 0.003° |
| β | 94.313 ± 0.004° |
| γ | 99.33 ± 0.003° |
| Cell volume | 3865.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1814 |
| Residual factor for significantly intense reflections | 0.0961 |
| Weighted residual factors for significantly intense reflections | 0.2539 |
| Weighted residual factors for all reflections included in the refinement | 0.3134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260796 (current) | 2021-01-07 | cif/ Updating files of 1559374, 1559375, 1559376, 1559377 Original log message: Adding full bibliography for 1559374--1559377.cif. |
1559375.cif |
| 258444 | 2020-10-17 | cif/ Adding structures of 1559374, 1559375, 1559376, 1559377 via cif-deposit CGI script. |
1559375.cif |
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Users of the data should acknowledge the original authors of the
structural data.