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Information card for entry 2239104
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| Coordinates | 2239104.cif |
|---|---|
| Structure factors | 2239104.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Dichloro-<i>N</i>-[ethyl(2-hydroxyethyl)carbamothioyl]benzamide |
|---|---|
| Formula | C12 H14 Cl2 N2 O2 S |
| Calculated formula | C12 H14 Cl2 N2 O2 S |
| SMILES | OCCN(C(=S)NC(=O)c1ccc(cc1Cl)Cl)CC |
| Title of publication | 2,4-Dichloro-<i>N</i>-[ethyl(2-hydroxyethyl)carbamothioyl]benzamide |
| Authors of publication | Yamin, Bohari M.; Sapari, Suhaila; Hasbullah, Siti Aishah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o33 |
| a | 6.9712 ± 0.0004 Å |
| b | 10.6989 ± 0.0006 Å |
| c | 19.3288 ± 0.001 Å |
| α | 90° |
| β | 96.441 ± 0.002° |
| γ | 90° |
| Cell volume | 1432.52 ± 0.14 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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