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Information card for entry 1554223
Preview
| Coordinates | 1554223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237037 (current) | 2019-11-24 | cif/ Adding structures of 1554223, 1554224, 1554225 via cif-deposit CGI script. |
1554223.cif |
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Users of the data should acknowledge the original authors of the
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