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Information card for entry 1557859
Preview
| Coordinates | 1557859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H4 N2 |
|---|---|
| Calculated formula | C8 H4 N2 |
| SMILES | C(#N)c1cccc(C#N)c1 |
| 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 | 3.909 ± 0.004 Å |
| b | 11.97 ± 0.013 Å |
| c | 14.614 ± 0.014 Å |
| α | 89.88 ± 0.04° |
| β | 85.59 ± 0.03° |
| γ | 89.86 ± 0.03° |
| Cell volume | 681.8 ± 1.2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297.2 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 | 0.1167 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251054 (current) | 2020-04-22 | cif/ Adding structures of 1557859 via cif-deposit CGI script. |
1557859.cif |
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