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Information card for entry 2019891
Preview
| Coordinates | 2019891.cif |
|---|---|
| Structure factors | 2019891.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrapropylammonium carbamothioyl(carbamothioylamino)azanide |
|---|---|
| Formula | C14 H33 N5 S2 |
| Calculated formula | C14 H33 N5 S2 |
| SMILES | [S-]C(N)=NNC(=S)N.C(CC)[N+](CCC)(CCC)CCC |
| Title of publication | N—H...S and C—H...S hydrogen bonds in two tetraalkylammonium dithiobiurea(1–) inclusion compounds |
| Authors of publication | Guo, Hao; Wu, Jinfeng |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| a | 10.1149 ± 0.0005 Å |
| b | 8.1266 ± 0.0004 Å |
| c | 23.1765 ± 0.0012 Å |
| α | 90° |
| β | 91.889 ± 0.001° |
| γ | 90° |
| Cell volume | 1904.07 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019891.cif 2019891.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019891.cif 2019891.hkl |
| 180866 | 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 2/01/98. |
2019891.cif 2019891.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2019891.cif 2019891.hkl |
| 133792 | 2015-03-11 | cif/ hkl/ Adding structures of 2019891, 2019892 via cif-deposit CGI script. |
2019891.cif 2019891.hkl |
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Users of the data should acknowledge the original authors of the
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