Information card for entry 1513388
| Formula |
C22 H12 S |
| Calculated formula |
C22 H12 S |
| SMILES |
c12c(cc3ccc4cccc5ccc1c3c45)c1ccccc1s2 |
| Title of publication |
Synthesis, Structure, and Opto-electronic Properties of Regioisomeric Pyrene-Thienoacenes. |
| Authors of publication |
Zhang, Shiqian; Qiao, Xiaolan; Chen, Ying; Wang, Yuanyuan; Edkins, Robert M.; Liu, Zhiqiang; Li, Hongxiang; Fang, Qi |
| Journal of publication |
Organic letters |
| Year of publication |
2014 |
| Journal volume |
16 |
| Journal issue |
2 |
| Pages of publication |
342 - 345 |
| a |
22.853 ± 0.003 Å |
| b |
3.9578 ± 0.0005 Å |
| c |
16.3958 ± 0.0019 Å |
| α |
90° |
| β |
105.654 ± 0.004° |
| γ |
90° |
| Cell volume |
1428 ± 0.3 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 2 K |
| Number of distinct elements |
3 |
| 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 |
0.0846 |
| Residual factor for significantly intense reflections |
0.053 |
| Weighted residual factors for significantly intense reflections |
0.1559 |
| Weighted residual factors for all reflections included in the refinement |
0.1817 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.107 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/1513388.html
