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Information card for entry 2311497
Preview
| Coordinates | 2311497.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-methylpropyl)disulfane-1,2-dicarbothioamide |
|---|---|
| Formula | C18 H36 N2 S4 |
| Calculated formula | C18 H36 N2 S4 |
| SMILES | S=C(SSC(=S)N(CC(C)C)CC(C)C)N(CC(C)C)CC(C)C |
| Title of publication | Crystal structure of tetra-iso-butyl-thiuram di-sulfide. |
| Authors of publication | Fontenot, Patricia R.; Wang, Bo; Chen, Yueli; Donahue, James P. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 11 |
| Pages of publication | 1764 - 1769 |
| a | 7.2449 ± 0.0011 Å |
| b | 9.6102 ± 0.0014 Å |
| c | 17.196 ± 0.003 Å |
| α | 98.58 ± 0.002° |
| β | 94.54 ± 0.002° |
| γ | 103.409 ± 0.002° |
| Cell volume | 1143.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311497.cif |
| 245932 | 2019-12-25 | cif/ Adding structures of 2311497 via cif-deposit CGI script. |
2311497.cif |
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Users of the data should acknowledge the original authors of the
structural data.