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Information card for entry 2019738
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| Coordinates | 2019738.cif |
|---|---|
| Structure factors | 2019738.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>,<i>N</i>',<i>N</i>''-Tricyclohexylphosphorothioic triamide |
|---|---|
| Formula | C18 H36 N3 P S |
| Calculated formula | C18 H36 N3 P S |
| SMILES | C1(CCCCC1)NP(NC1CCCCC1)(=S)NC1CCCCC1 |
| Title of publication | Two new thiophosphoramide structures: <i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphorothioic triamide and <i>O</i>,<i>O</i>'-diethyl (2-phenylhydrazin-1-yl)thiophosphonate |
| Authors of publication | Pourayoubi, Mehrdad; Abrishami, Mozhgan; Eigner, Václav; Nečas, Marek; Dušek, Michal; Delavar, Mahmoud |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 9.0897 ± 0.0007 Å |
| b | 18.6342 ± 0.0015 Å |
| c | 12.2598 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2076.6 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.8 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019738.cif 2019738.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019738.cif 2019738.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2019738.cif 2019738.hkl |
| 127493 | 2014-11-19 | cif/ hkl/ Adding structures of 2019738, 2019739 via cif-deposit CGI script. |
2019738.cif 2019738.hkl |
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