Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021121
Preview
| Coordinates | 2021121.cif |
|---|---|
| Structure factors | 2021121.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Carboxymethyl-3-ethylimidazolium chloride |
|---|---|
| Formula | C7 H11 Cl N2 O2 |
| Calculated formula | C7 H11 Cl N2 O2 |
| SMILES | c1n(cc[n+]1CC(=O)O)CC.[Cl-] |
| Title of publication | Synthesis, structural characterization and luminescence properties of 1-carboxymethyl-3-ethylimidazolium chloride |
| Authors of publication | Prodius, Denis; Wilk-Kozubek, Magdalena; Mudring, Anja-Verena |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| a | 10.2225 ± 0.0016 Å |
| b | 9.6736 ± 0.0016 Å |
| c | 10.2678 ± 0.0017 Å |
| α | 90° |
| β | 112.165 ± 0.008° |
| γ | 90° |
| Cell volume | 940.3 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2021121.cif 2021121.hkl |
| 207688 | 2018-05-08 | cif/ hkl/ Adding structures of 2021121 via cif-deposit CGI script. |
2021121.cif 2021121.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.