Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516717
Preview
| Coordinates | 4516717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H29 F4 N2 O2 |
|---|---|
| Calculated formula | C45 H29 F4 N2 O2 |
| 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 | 29.3161 ± 0.0007 Å |
| b | 8.847 ± 0.0003 Å |
| c | 16.2475 ± 0.0011 Å |
| α | 90° |
| β | 122.222 ± 0.009° |
| γ | 90° |
| Cell volume | 3564.9 ± 0.5 Å3 |
| Cell temperature | 566 ± 2 K |
| Ambient diffraction temperature | 566.3 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239484 (current) | 2019-11-24 | cif/ Adding structures of 4516717 via cif-deposit CGI script. |
4516717.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.