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Information card for entry 2021194
Preview
| Coordinates | 2021194.cif |
|---|---|
| Structure factors | 2021194.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>-[Diethoxy(sulfanylidene)-λ^5^-phosphanyl]-2,4,6-trimethylaniline |
|---|---|
| Chemical name | <i>O</i>,<i>O</i>'-Diethyl <i>N</i>-(2,4,6-trimethylphenyl)thiophosphate |
| Formula | C13 H22 N O2 P S |
| Calculated formula | C13 H22 N O2 P S |
| SMILES | P(Nc1c(C)cc(C)cc1C)(OCC)(OCC)=S |
| Title of publication | Evaluation of N—H···S and N—H···π interactions in <i>O</i>,<i>O</i>'-diethyl <i>N</i>-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies |
| Authors of publication | Torabi Farkhani, Elham; Pourayoubi, Mehrdad; Izadyar, Mohammad; Andreev, Pavel V.; Shchegravina, Ekaterina S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 7 |
| Pages of publication | 847 - 855 |
| a | 8.4954 ± 0.0003 Å |
| b | 8.679 ± 0.0003 Å |
| c | 10.7105 ± 0.0004 Å |
| α | 100.366 ± 0.003° |
| β | 100.314 ± 0.003° |
| γ | 90.093 ± 0.003° |
| Cell volume | 763.79 ± 0.05 Å3 |
| Cell temperature | 100.2 ± 0.8 K |
| Ambient diffraction temperature | 100.2 ± 0.8 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021194.cif 2021194.hkl |
| 209380 | 2018-08-03 | cif/ hkl/ Adding structures of 2021194 via cif-deposit CGI script. |
2021194.cif 2021194.hkl |
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Users of the data should acknowledge the original authors of the
structural data.