Information card for entry 1554225
| Chemical name |
1,1'-bithianthrene |
| Formula |
C24 H14 S4 |
| Calculated formula |
C24 H14 S4 |
| SMILES |
c12ccccc1Sc1c(cccc1c1cccc3c1Sc1c(cccc1)S3)S2 |
| 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 |
10.151 ± 0.002 Å |
| b |
10.193 ± 0.002 Å |
| c |
21.148 ± 0.004 Å |
| α |
97.15 ± 0.03° |
| β |
97.6 ± 0.03° |
| γ |
111.09 ± 0.03° |
| Cell volume |
1988.3 ± 0.9 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1066 |
| Residual factor for significantly intense reflections |
0.0714 |
| Weighted residual factors for significantly intense reflections |
0.1902 |
| Weighted residual factors for all reflections included in the refinement |
0.2052 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.086 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/1554225.html
