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Information card for entry 2239599
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| Coordinates | 2239599.cif |
|---|---|
| Structure factors | 2239599.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(2-Bromo-4-chlorophenyl)-3,3-dimethylthiourea |
|---|---|
| Formula | C9 H10 Br Cl N2 S |
| Calculated formula | C9 H10 Br Cl N2 S |
| SMILES | Clc1ccc(c(c1)Br)NC(=S)N(C)C |
| Title of publication | 1-(2-Bromo-4-chlorophenyl)-3,3-dimethylthiourea |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alotaibi, Mohammad Hayal; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o704 |
| a | 12.1369 ± 0.0003 Å |
| b | 7.9431 ± 0.0002 Å |
| c | 13.223 ± 0.0004 Å |
| α | 90° |
| β | 115.386 ± 0.003° |
| γ | 90° |
| Cell volume | 1151.67 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239599.cif 2239599.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239599.cif 2239599.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239599.cif 2239599.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239599.cif 2239599.hkl |
| 114419 | 2014-05-24 | cif/ hkl/ Adding structures of 2239599 via cif-deposit CGI script. |
2239599.cif 2239599.hkl |
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Users of the data should acknowledge the original authors of the
structural data.