Information card for entry 1552815
| Formula |
C19 H24 Br2 O3 S2 |
| Calculated formula |
C19 H24 Br2 O3 S2 |
| SMILES |
Brc1sc(c2sc(Br)cc2OCCCCC)c(c1)C(=O)OCCCCC |
| Title of publication |
Enhancing Polymer Photovoltaic Performance via Optimized Intramolecular Ester-Based Noncovalent Sulfur···Oxygen Interactions |
| Authors of publication |
Chen, Jianhua; Liao, Qiaogan; Wang, Gang; Yan, Zhenglong; Wang, Hang; Wang, Yulun; Zhang, Xianhe; Tang, Yumin; Facchetti, Antonio; Marks, Tobin J.; Guo, Xugang |
| Journal of publication |
Macromolecules |
| Year of publication |
2018 |
| Journal volume |
51 |
| Journal issue |
10 |
| Pages of publication |
3874 |
| a |
8.322 ± 0.0005 Å |
| b |
9.7826 ± 0.0005 Å |
| c |
14.7863 ± 0.0008 Å |
| α |
92.707 ± 0.002° |
| β |
102.005 ± 0.003° |
| γ |
114.698 ± 0.002° |
| Cell volume |
1057.47 ± 0.1 Å3 |
| Cell temperature |
150 ± 2 K |
| Ambient diffraction temperature |
150 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0426 |
| Residual factor for significantly intense reflections |
0.0332 |
| Weighted residual factors for significantly intense reflections |
0.0778 |
| Weighted residual factors for all reflections included in the refinement |
0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.077 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/1552815.html
