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Information card for entry 2242146
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| Coordinates | 2242146.cif |
|---|---|
| Structure factors | 2242146.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(piperidin-1-ium) sulfate‒1,3-dimethylthiourea (1/2) |
|---|---|
| Formula | C16 H40 N6 O4 S3 |
| Calculated formula | C16 H40 N6 O4 S3 |
| SMILES | S=C(NC)NC.S=C(NC)NC.S(=O)(=O)([O-])[O-].[NH2+]1CCCCC1.[NH2+]1CCCCC1 |
| Title of publication | Crystal structure of the 1:2 adduct of bis(piperidinium) sulfate and 1,3-dimethylthiourea |
| Authors of publication | Döring, Cindy; Lueck, Julian F. D.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 651 - 653 |
| a | 12.5899 ± 0.0005 Å |
| b | 17.5691 ± 0.0006 Å |
| c | 11.898 ± 0.0005 Å |
| α | 90° |
| β | 101.326 ± 0.004° |
| γ | 90° |
| Cell volume | 2580.51 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199120 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242146 via cif-deposit CGI script. |
2242146.cif 2242146.hkl |
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Users of the data should acknowledge the original authors of the
structural data.