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Information card for entry 1565184
Preview
| Coordinates | 1565184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H4 B2 Br2 F20 O4 |
|---|---|
| Calculated formula | C40 H4 B2 Br2 F20 O4 |
| SMILES | B1(c2c(F)c(F)c(F)c(F)c2F)(Oc2c(c3cc(cc4c5c(c6cc(cc2c6c34)Br)OB(c2c(F)c(F)c(F)c(F)c2F)(O5)c2c(F)c(F)c(F)c(F)c2F)Br)O1)c1c(F)c(F)c(F)c(c1F)F |
| Title of publication | A stable triplet diradical emitter |
| Authors of publication | Feng, Zhongtao; Chong, Yuanyuan; Tang, Shuxuan; Fang, Yong; Zhao, Yue; Jiang, Jun; Wang, Xinping |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 9.4968 ± 0.0004 Å |
| b | 12.6034 ± 0.0007 Å |
| c | 12.6524 ± 0.0006 Å |
| α | 65.579 ± 0.002° |
| β | 79.789 ± 0.002° |
| γ | 78.572 ± 0.002° |
| Cell volume | 1343.83 ± 0.12 Å3 |
| Cell temperature | 196 K |
| Ambient diffraction temperature | 196 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270584 (current) | 2021-11-11 | cif/ Adding structures of 1565183, 1565184 via cif-deposit CGI script. |
1565184.cif |
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Users of the data should acknowledge the original authors of the
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