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Information card for entry 1519324
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| Coordinates | 1519324.cif |
|---|
| 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 | Tetrabutylammonium hydrogen sulfate |
| Authors of publication | Hursthouse, Michael B.; Gale, Phil A.; Light, Mark E. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2001 |
| Pages of publication | 116 |
| 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 significantly intense reflections | 0.2027 |
| Weighted residual factors for all reflections included in the refinement | 0.2369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519324.cif |
| 135675 | 2015-05-07 | cif/ Adding structures of 1519324 via cif-deposit CGI script. |
1519324.cif |
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Users of the data should acknowledge the original authors of the
structural data.