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Information card for entry 8106422
Preview
| Coordinates | 8106422.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 Br N2 S |
|---|---|
| Calculated formula | C9 H11 Br N2 S |
| SMILES | c1(c(cccc1)Br)NC(=S)N(C)C |
| Title of publication | Crystal structure of 3-(2-bromophenyl)-1,1-dimethylthiourea, C9H11BrN2S |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Hayal Alotaibi, Mohammad; Kariuki, Benson M. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 1 |
| Pages of publication | 31 - 32 |
| a | 7.5187 ± 0.0003 Å |
| b | 8.0634 ± 0.0003 Å |
| c | 17.532 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1062.9 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.023 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280151 (current) | 2023-01-06 | cif/ Adding structures of 8106422 via cif-deposit CGI script. |
8106422.cif |
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Users of the data should acknowledge the original authors of the
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