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Information card for entry 1557858
Preview
| Coordinates | 1557858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H3 N3 |
|---|---|
| Calculated formula | C9 H3 N3 |
| SMILES | c1(cc(cc(c1)C#N)C#N)C#N |
| Title of publication | Activating Intersystem Crossing and Aggregation Coupling by CN-Substitution for Efficient Organic Ultralong Room Temperature Phosphorescence |
| Authors of publication | Yuan, Jie; Wang, Yongrong; Li, Ling; Wang, Shuang; Tang, Xingxing; Wang, Honglei; Li, Mingguang; Zheng, Chao; Chen, Runfeng |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2020 |
| a | 3.8397 ± 0.0008 Å |
| b | 7.7446 ± 0.0015 Å |
| c | 13.585 ± 0.003 Å |
| α | 90° |
| β | 93.79 ± 0.03° |
| γ | 90° |
| Cell volume | 403.09 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251053 (current) | 2020-04-22 | cif/ Adding structures of 1557858 via cif-deposit CGI script. |
1557858.cif |
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Users of the data should acknowledge the original authors of the
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