Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242984
Preview
| Coordinates | 2242984.cif |
|---|---|
| Structure factors | 2242984.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(2-Chlorophenylcarbamothioyl)-4-fluorobenzamide |
|---|---|
| Formula | C14 H10 Cl F N2 O S |
| Calculated formula | C14 H10 Cl F N2 O S |
| SMILES | S=C(NC(=O)c1ccc(F)cc1)Nc1ccccc1Cl |
| Title of publication | Crystal structure and Hirshfeld surface analysis of <i>N</i>-(2-chlorophenylcarbamothioyl)-4-fluorobenzamide and <i>N</i>-(4-bromophenylcarbamothioyl)-4-fluorobenzamide |
| Authors of publication | Akhter, Sidra; Choudhary, Muhammad Iqbal; Siddiqui, Hina; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 1026 - 1029 |
| a | 8.0785 ± 0.0002 Å |
| b | 12.423 ± 0.0003 Å |
| c | 13.0772 ± 0.0003 Å |
| α | 90° |
| β | 90.551 ± 0.001° |
| γ | 90° |
| Cell volume | 1312.36 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242984.cif 2242984.hkl |
| 216492 | 2019-06-22 | cif/ hkl/ Adding structures of 2242984, 2242985 via cif-deposit CGI script. |
2242984.cif 2242984.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.