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Information card for entry 1565022
Preview
| Coordinates | 1565022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C81 H85 F4 N9 O2 S2 Se2 |
|---|---|
| Calculated formula | C81 H85 F4 N9 O2 S2 Se2 |
| SMILES | n1c2c3c(n(c4c3sc3c4[se]c(c3CCCCCC)/C=C/3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)C[C@@H](CCCC)CCCCCC)c3n(c4c(sc5c4[se]c(c5CCCCCC)/C=C4/C(c5c(C4=O)cc(F)c(F)c5)=C(C#N)C#N)c3c2nn1C)C[C@H](CCCC)CCCCCC |
| Title of publication | Regiospecific <i>N</i>-alkyl substitution tunes the molecular packing of high-performance non-fullerene acceptors. |
| Authors of publication | Qi, Feng; Jones, Leighton O.; Jiang, Kui; Jang, Sei-Hum; Kaminsky, Werner; Oh, Jiyeon; Zhang, Hongna; Cai, Zongwei; Yang, Changduk; Kohlstedt, Kevin L.; Schatz, George C.; Lin, Francis R.; Marks, Tobin J.; Jen, Alex K.-Y. |
| Journal of publication | Materials horizons |
| Year of publication | 2022 |
| Journal volume | 9 |
| Journal issue | 1 |
| Pages of publication | 403 - 410 |
| a | 13.938 ± 0.001 Å |
| b | 52.166 ± 0.002 Å |
| c | 31.942 ± 0.001 Å |
| α | 90° |
| β | 99.927 ± 0.003° |
| γ | 90° |
| Cell volume | 22877 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.3045 |
| Residual factor for significantly intense reflections | 0.1209 |
| Weighted residual factors for significantly intense reflections | 0.2666 |
| Weighted residual factors for all reflections included in the refinement | 0.3277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272791 (current) | 2022-02-04 | cif/ Updating files of 1565020, 1565021, 1565022 Original log message: Adding full bibliography for 1565020--1565022.cif. |
1565022.cif |
| 270044 | 2021-10-20 | cif/ Adding structures of 1565020, 1565021, 1565022 via cif-deposit CGI script. |
1565022.cif |
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Users of the data should acknowledge the original authors of the
structural data.