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Information card for entry 1548685
Preview
| Coordinates | 1548685.cif |
|---|---|
| Structure factors | 1548685.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea |
|---|---|
| Formula | C10 H11 F3 N2 O |
| Calculated formula | C10 H11 F3 N2 O |
| SMILES | FC(F)(F)c1ccc(NC(=O)N(C)C)cc1 |
| Title of publication | 1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180040 |
| a | 9.8152 ± 0.0003 Å |
| b | 10.0783 ± 0.0002 Å |
| c | 22.512 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2226.9 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1281 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548685.cif 1548685.hkl |
| 205193 | 2018-01-13 | cif/ hkl/ Adding structures of 1548685 via cif-deposit CGI script. |
1548685.cif 1548685.hkl |
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Users of the data should acknowledge the original authors of the
structural data.