Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514786
Preview
| Coordinates | 4514786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 N2 |
|---|---|
| Calculated formula | C16 H12 N2 |
| SMILES | N#Cc1ccc(cc1)Cc1c[nH]c2c1cccc2 |
| Title of publication | Involving Single-Atom Silver(0) in Selective Dehalogenation by AgF under Visible-Light Irradiation |
| Authors of publication | Wu, Wenli; Cui, Enxin; Zhang, Yun; Zhang, Chen; Zhu, Feng; Tung, Chen-Ho; Wang, Yifeng |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 6335 |
| a | 7.5559 ± 0.0005 Å |
| b | 13.9087 ± 0.0012 Å |
| c | 11.4271 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1200.91 ± 0.15 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1727 |
| Residual factor for significantly intense reflections | 0.1656 |
| Weighted residual factors for significantly intense reflections | 0.3673 |
| Weighted residual factors for all reflections included in the refinement | 0.394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.791 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219946 (current) | 2019-10-28 | cif/ Adding structures of 4514786 via cif-deposit CGI script. |
4514786.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.