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Information card for entry 2242985
Preview
| Coordinates | 2242985.cif |
|---|---|
| Structure factors | 2242985.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Bromophenylcarbamothioyl)-4-fluorobenzamide |
|---|---|
| Formula | C14 H10 Br F N2 O S |
| Calculated formula | C14 H10 Br F N2 O S |
| SMILES | Brc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 |
| 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 | 3.8733 ± 0.0002 Å |
| b | 13.0776 ± 0.0005 Å |
| c | 13.2628 ± 0.0006 Å |
| α | 98.817 ± 0.001° |
| β | 94.714 ± 0.001° |
| γ | 94.727 ± 0.001° |
| Cell volume | 658.54 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0252 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
2242985.cif 2242985.hkl |
| 216492 | 2019-06-22 | cif/ hkl/ Adding structures of 2242984, 2242985 via cif-deposit CGI script. |
2242985.cif 2242985.hkl |
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Users of the data should acknowledge the original authors of the
structural data.