Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516716
Preview
| Coordinates | 4516716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H22 Cl3 N4 Ni O2 |
|---|---|
| Calculated formula | C33 H22 Cl3 N4 Ni O2 |
| SMILES | [Ni]123(N(C(=O)c4ccccc4)c4c5[n]2cccc5ccc4)N(C(=O)c2c3cccc2)c2c3[n]1cccc3ccc2.ClC(Cl)Cl |
| Title of publication | Diverting C‒H Annulation Pathways: Nickel-Catalyzed Dehydrogenative Homologation of Aromatic Amides |
| Authors of publication | He, Zhiqi; Huang, Yong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 7814 |
| a | 9.0058 ± 0.0001 Å |
| b | 9.3091 ± 0.0001 Å |
| c | 17.9195 ± 0.0012 Å |
| α | 79.797 ± 0.007° |
| β | 80.388 ± 0.007° |
| γ | 89.868 ± 0.006° |
| Cell volume | 1457.21 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1791 |
| Weighted residual factors for all reflections included in the refinement | 0.2033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239483 (current) | 2019-11-24 | cif/ Adding structures of 4516716 via cif-deposit CGI script. |
4516716.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.