Information card for entry 1552814
| Formula |
C31 H50 Br2 O S2 |
| Calculated formula |
C31 H50 Br2 O S2 |
| SMILES |
Brc1sc(c2sc(Br)cc2OCCCCCCCCCCC)c(CCCCCCCCCCCC)c1 |
| 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 |
5.5012 ± 0.0004 Å |
| b |
7.6825 ± 0.0006 Å |
| c |
38.85 ± 0.0017 Å |
| α |
88.875 ± 0.005° |
| β |
89.662 ± 0.005° |
| γ |
72.188 ± 0.006° |
| Cell volume |
1562.91 ± 0.19 Å3 |
| Cell temperature |
100 ± 0.1 K |
| Ambient diffraction temperature |
100 ± 0.1 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 |
0.1309 |
| Residual factor for significantly intense reflections |
0.0915 |
| Weighted residual factors for significantly intense reflections |
0.1863 |
| Weighted residual factors for all reflections included in the refinement |
0.2049 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.334 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/1552814.html
