Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517176
Preview
| Coordinates | 4517176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 F N2 O |
|---|---|
| Calculated formula | C18 H15 F N2 O |
| SMILES | Fc1ccc(cc1Cc1ccc(OC)cc1)c1ncccn1 |
| Title of publication | Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization |
| Authors of publication | Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 435 |
| a | 8.1191 ± 0.0004 Å |
| b | 5.6386 ± 0.0003 Å |
| c | 31.0628 ± 0.0017 Å |
| α | 90° |
| β | 93.276 ± 0.002° |
| γ | 90° |
| Cell volume | 1419.74 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245070 (current) | 2019-12-14 | cif/ Adding structures of 4517176 via cif-deposit CGI script. |
4517176.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.