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Information card for entry 2020412
Preview
| Coordinates | 2020412.cif |
|---|---|
| Structure factors | 2020412.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(1,4-diazabicyclo[2.2.2]octan-1-ium) thiosulfate dihydrate |
|---|---|
| Formula | C12 H30 N4 O5 S2 |
| Calculated formula | C12 H30 N4 O5 S2 |
| SMILES | [NH+]12CCN(CC1)CC2.[NH+]12CCN(CC1)CC2.S(=O)([O-])(=S)[O-].O.O |
| Title of publication | Crystal structure of bis(1,4-diazabicyclo[2.2.2]octan-1-ium) thiosulfate dihydrate |
| Authors of publication | Seck, Gorgui Awa; Sene, Aboubacary; Diop, Libasse; Maris, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 273 - 275 |
| a | 6.5063 ± 0.0002 Å |
| b | 10.5966 ± 0.0003 Å |
| c | 13.2066 ± 0.0004 Å |
| α | 105.951 ± 0.001° |
| β | 92.065 ± 0.001° |
| γ | 96.55 ± 0.001° |
| Cell volume | 867.59 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.03 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
2020412.cif 2020412.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020412.cif 2020412.hkl |
| 181476 | 2016-04-04 | cif/ Updating files of 2020412 Original log message: Adding full bibliography for 2020412.cif. |
2020412.cif 2020412.hkl |
| 175688 | 2016-02-04 | cif/ hkl/ Adding structures of 2020412 via cif-deposit CGI script. |
2020412.cif 2020412.hkl |
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Users of the data should acknowledge the original authors of the
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