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Information card for entry 1548679
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| Coordinates | 1548679.cif |
|---|---|
| Structure factors | 1548679.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea |
|---|---|
| Formula | C10 H13 Br N2 S |
| Calculated formula | C10 H13 Br N2 S |
| SMILES | Brc1c(NC(=S)N(C)C)ccc(c1)C |
| Title of publication | 1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea |
| 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 | x180045 |
| a | 12.2617 ± 0.0007 Å |
| b | 8.0222 ± 0.0004 Å |
| c | 12.7397 ± 0.0007 Å |
| α | 90° |
| β | 112.38 ± 0.006° |
| γ | 90° |
| Cell volume | 1158.76 ± 0.12 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205187 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 1548679 via cif-deposit CGI script. |
1548679.cif 1548679.hkl |
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