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Information card for entry 2200389
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| Coordinates | 2200389.cif |
|---|---|
| Structure factors | 2200389.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrabutylammonium sulfate |
|---|---|
| Formula | C16 H37 N O4 S |
| Calculated formula | C16 H37 N O4 S |
| SMILES | C(CCC)[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)[O-] |
| Title of publication | Anion–anion dimerization in tetrabutylammonium hydrogensulfate |
| Authors of publication | Light, Mark E.; Gale, Philip A.; Hursthouse, Michael B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 8 |
| Pages of publication | o705 - o706 |
| a | 21.7299 ± 0.0004 Å |
| b | 21.3998 ± 0.0004 Å |
| c | 17.088 ± 0.0004 Å |
| α | 90° |
| β | 91.318 ± 0.003° |
| γ | 90° |
| Cell volume | 7944.1 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1357 |
| Residual factor for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.2372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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