Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557861
Preview
| Coordinates | 1557861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H4 N2 |
|---|---|
| Calculated formula | C8 H4 N2 |
| SMILES | c1cccc(C#N)c1C#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 | 14.125 ± 0.014 Å |
| b | 3.844 ± 0.004 Å |
| c | 14.305 ± 0.015 Å |
| α | 90° |
| β | 119.046 ± 0.017° |
| γ | 90° |
| Cell volume | 679 ± 1.2 Å3 |
| Cell temperature | 101 ± 2 K |
| Ambient diffraction temperature | 100.99 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.1345 |
| Residual factor for significantly intense reflections | 0.11 |
| Weighted residual factors for significantly intense reflections | 0.3139 |
| Weighted residual factors for all reflections included in the refinement | 0.3359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| 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 |
|---|---|---|---|
| 251056 (current) | 2020-04-22 | cif/ Adding structures of 1557861 via cif-deposit CGI script. |
1557861.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.