Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2023111
Preview
| Coordinates | 2023111.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,2,4,6-Tetramethylanilinium trifluoromethanesulfonate |
|---|---|
| Formula | C11 H16 F3 N O3 S |
| Calculated formula | C11 H16 F3 N O3 S |
| Title of publication | Synthesis and crystal structures of N,2,4,6-tetramethylanilinium trifluoromethanesulfonate and N-isopropylidene-N,2,4,6-tetramethylanilinium trifluoromethanesulfonate |
| Authors of publication | Stewart, John W.; Irons, Elena M.; Osorio Abanto, Giovanna; Zeller, Matthias; Zaleski, Curtis M.; Predecki, Daniel P. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 5 |
| a | 8.5194 ± 0.0007 Å |
| b | 18.1257 ± 0.0013 Å |
| c | 9.0875 ± 0.0008 Å |
| α | 90° |
| β | 105.106 ± 0.003° |
| γ | 90° |
| Cell volume | 1354.8 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291385 (current) | 2024-04-27 | cif/ Adding structures of 2023111, 2023112 via cif-deposit CGI script. |
2023111.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.