Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244138
Preview
| Coordinates | 2244138.cif |
|---|---|
| Structure factors | 2244138.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Azido-<i>N</i>-(4-fluorophenyl)acetamide |
|---|---|
| Formula | C8 H7 F N4 O |
| Calculated formula | C8 H7 F N4 O |
| SMILES | Fc1ccc(NC(=O)CN=N#N)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-azido-<i>N</i>-(4-fluorophenyl)acetamide |
| Authors of publication | Missioui, Mohcine; Guerrab, Walid; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 8 |
| Pages of publication | 855 - 859 |
| a | 10.8398 ± 0.0007 Å |
| b | 19.0207 ± 0.0011 Å |
| c | 9.3307 ± 0.0005 Å |
| α | 90° |
| β | 112.378 ± 0.002° |
| γ | 90° |
| Cell volume | 1778.93 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277011 (current) | 2022-07-30 | cif/ hkl/ Adding structures of 2244138 via cif-deposit CGI script. |
2244138.cif 2244138.hkl |
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.