Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557860
Preview
| Coordinates | 1557860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H4 N2 |
|---|---|
| Calculated formula | C8 H4 N2 |
| SMILES | c1(C#N)ccc(C#N)cc1 |
| 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 | 3.781 ± 0.003 Å |
| b | 6.45 ± 0.005 Å |
| c | 7.27 ± 0.005 Å |
| α | 114.297 ± 0.013° |
| β | 92.785 ± 0.015° |
| γ | 97.812 ± 0.016° |
| Cell volume | 159 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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 |
|---|---|---|---|
| 251055 (current) | 2020-04-22 | cif/ Adding structures of 1557860 via cif-deposit CGI script. |
1557860.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.