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Information card for entry 2020099
Preview
| Coordinates | 2020099.cif |
|---|---|
| Structure factors | 2020099.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | <i>N</i>-{Bis[(3,4-dimethylphenyl)amino](sulfanylidene)-λ^5^-phosphanyl}-3,4-dimethylaniline acetonitrile hemisolvate |
|---|---|
| Chemical name | <i>N</i>,<i>N</i>',<i>N</i>''-Tris(3,4-dimethylphenyl)phosphorothioic triamide acetonitrile hemisolvate |
| Formula | C25 H31.5 N3.5 P S |
| Calculated formula | C25 H31.5 N3.5 P S |
| SMILES | S=P(Nc1ccc(C)c(C)c1)(Nc1cc(C)c(cc1)C)Nc1ccc(C)c(c1)C.N#CC |
| Title of publication | Hirshfeld surface analysis of two new phosphorothioic triamide structures |
| Authors of publication | Alamdar, Amir Hossein; Pourayoubi, Mehrdad; Saneei, Anahid; Dušek, Michal; Kučeráková, Monika; Henriques, Margarida S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 824 - 833 |
| a | 11.8547 ± 0.0005 Å |
| b | 13.5312 ± 0.0004 Å |
| c | 15.3394 ± 0.0006 Å |
| α | 91.849 ± 0.003° |
| β | 98.378 ± 0.003° |
| γ | 94.991 ± 0.003° |
| Cell volume | 2422.56 ± 0.16 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0485 |
| Weighted residual factors for all reflections included in the refinement | 0.0526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.45 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2020099.cif 2020099.hkl |
| 188723 | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2020099.cif 2020099.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020099.cif 2020099.hkl |
| 153746 | 2015-08-28 | cif/ hkl/ Adding structures of 2020099, 2020100 via cif-deposit CGI script. |
2020099.cif 2020099.hkl |
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Users of the data should acknowledge the original authors of the
structural data.