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Information card for entry 7222050
Preview
| Coordinates | 7222050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-butyl-2,3-methylimidazolium chloride |
|---|---|
| Formula | C9 H17 Cl N2 |
| Calculated formula | C9 H17 Cl N2 |
| SMILES | [Cl-].n1(c([n+](cc1)C)C)CCCC |
| Title of publication | Invariom approach as a new tool in electron density studies of ionic liquids: a model case of 1-butyl-2,3-dimethylimidazolium chloride BDMIM[Cl] |
| Authors of publication | Nelyubina, Yu. V.; Korlyukov, A. A.; Lyssenko, K. A. |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 92 |
| Pages of publication | 75360 |
| a | 8.3168 ± 0.0001 Å |
| b | 11.6769 ± 0.0002 Å |
| c | 10.7135 ± 0.0002 Å |
| α | 90° |
| β | 90.696 ± 0.001° |
| γ | 90° |
| Cell volume | 1040.36 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222050.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222050.cif |
| 155205 | 2015-09-08 | cif/ Adding structures of 7222050 via cif-deposit CGI script. |
7222050.cif |
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Users of the data should acknowledge the original authors of the
structural data.