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Information card for entry 2241119
Preview
| Coordinates | 2241119.cif |
|---|---|
| Structure factors | 2241119.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>N</i>-Methylcarbamoyl)(trichloromethyl)disulfane |
|---|---|
| Formula | C3 H4 Cl3 N O S2 |
| Calculated formula | C3 H4 Cl3 N O S2 |
| SMILES | ClC(Cl)(Cl)SSC(=O)NC |
| 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 | 13.1141 ± 0.0016 Å |
| b | 13.9234 ± 0.0017 Å |
| c | 20.172 ± 0.003 Å |
| α | 90° |
| β | 98.969 ± 0.002° |
| γ | 90° |
| Cell volume | 3638.2 ± 0.8 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2241119.cif 2241119.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241119.cif 2241119.hkl |
| 158372 | 2015-09-26 | cif/ hkl/ Adding structures of 2241119, 2241120, 2241121 via cif-deposit CGI script. |
2241119.cif 2241119.hkl |
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Users of the data should acknowledge the original authors of the
structural data.