Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242968
Preview
| Coordinates | 2242968.cif |
|---|---|
| Structure factors | 2242968.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>,<i>N</i>-Trimethyl-1-(4-vinylphenyl)methanaminium 4-vinylbenzenesulfonate |
|---|---|
| Formula | C20 H25 N O3 S |
| Calculated formula | C20 H25 N O3 S |
| Title of publication | Structure and Hirshfeld surface analysis of the salt <i>N</i>,<i>N</i>,<i>N</i>-trimethyl-1-(4-vinylphenyl)methanaminium 4-vinylbenzenesulfonate |
| Authors of publication | McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim; Wickramasinhage, Ravindra N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 946 - 950 |
| a | 8.3344 ± 0.0003 Å |
| b | 10.5937 ± 0.0004 Å |
| c | 21.1228 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1864.98 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215709 (current) | 2019-06-05 | cif/ hkl/ Adding structures of 2242968 via cif-deposit CGI script. |
2242968.cif 2242968.hkl |
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.