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Information card for entry 2241121
Preview
| Coordinates | 2241121.cif |
|---|---|
| Structure factors | 2241121.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>N</i>-Methyl-<i>N</i>-phenylcarbamoyl)(trichloromethyl)disulfane |
|---|---|
| Formula | C9 H8 Cl3 N O S2 |
| Calculated formula | C9 H8 Cl3 N O S2 |
| SMILES | ClC(Cl)(Cl)SSC(=O)N(C)c1ccccc1 |
| Title of publication | Crystal structures of three (trichloromethyl)(carbamoyl)disulfanes |
| Authors of publication | Goldenberg, Barbara L.; Young Jr, Victor G.; Barany, George |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1169 - 1173 |
| a | 8.9231 ± 0.0012 Å |
| b | 10.1724 ± 0.0013 Å |
| c | 15.364 ± 0.002 Å |
| α | 81.964 ± 0.002° |
| β | 81.806 ± 0.002° |
| γ | 68.851 ± 0.002° |
| Cell volume | 1281.5 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| 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. |
2241121.cif 2241121.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241121.cif 2241121.hkl |
| 158372 | 2015-09-26 | cif/ hkl/ Adding structures of 2241119, 2241120, 2241121 via cif-deposit CGI script. |
2241121.cif 2241121.hkl |
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Users of the data should acknowledge the original authors of the
structural data.