Information card for entry 1554223
| Chemical name |
thianthrene |
| Formula |
C12 H8 S2 |
| Calculated formula |
C12 H8 S2 |
| SMILES |
c12ccccc1Sc1ccccc1S2 |
| Title of publication |
Efficient room-temperature phosphorescence based on a pure organic sulfur-containing heterocycle: folding-induced spin–orbit coupling enhancement |
| Authors of publication |
Liu, Haichao; Gao, Yu; Cao, Jungang; Li, Tingxuan; Wen, Yating; Ge, Yunpeng; Zhang, Lili; Pan, Guocui; Zhou, Tong; Yang, Bing |
| Journal of publication |
Materials Chemistry Frontiers |
| Year of publication |
2018 |
| Journal volume |
2 |
| Journal issue |
10 |
| Pages of publication |
1853 |
| a |
11.941 ± 0.002 Å |
| b |
6.1614 ± 0.0012 Å |
| c |
14.5 ± 0.003 Å |
| α |
90° |
| β |
109.93 ± 0.03° |
| γ |
90° |
| Cell volume |
1002.9 ± 0.4 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 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 |
0.0391 |
| Residual factor for significantly intense reflections |
0.0343 |
| Weighted residual factors for significantly intense reflections |
0.0904 |
| Weighted residual factors for all reflections included in the refinement |
0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.076 |
| 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/1554223.html
