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Information card for entry 2242305
Preview
| Coordinates | 2242305.cif |
|---|---|
| Structure factors | 2242305.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-(5-Bromo-2-hydroxybenzylidene)hydrazinecarbothioamide dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C10 H14 Br N3 O2 S2 |
| Calculated formula | C10 H14 Br N3 O2 S2 |
| SMILES | Brc1ccc(O)c(c1)/C=N/NC(=S)N.S(=O)(C)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2-(5-bromo-2-hydroxybenzylidene)hydrazinecarbothioamide dimethyl sulfoxide monosolvate |
| Authors of publication | Sivajeyanthi, Palaniyappan; Jeevaraj, Muthaiah; Edison, Bellarmin; Balasubramani, Kasthuri |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 119 - 123 |
| a | 6.5411 ± 0.0004 Å |
| b | 7.3889 ± 0.0006 Å |
| c | 15.0662 ± 0.0012 Å |
| α | 78.772 ± 0.003° |
| β | 86.872 ± 0.003° |
| γ | 87.376 ± 0.003° |
| Cell volume | 712.71 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.789 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242305.cif 2242305.hkl |
| 205159 | 2018-01-13 | cif/ hkl/ Adding structures of 2242305 via cif-deposit CGI script. |
2242305.cif 2242305.hkl |
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Users of the data should acknowledge the original authors of the
structural data.