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Information card for entry 7242091
Preview
| Coordinates | 7242091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H31 Br N2 |
|---|---|
| Calculated formula | C16 H31 Br N2 |
| SMILES | c1cn(c([nH+]1)C)CCCCCCCCCCCC.[Br-] |
| Title of publication | Developing design tools for introducing and tuning structural order in ionic liquids |
| Authors of publication | Renier, Olivier; Bousrez, Guillaume; Yang, Mei; Hölter, Milena; Mallick, Bert; Smetana, Volodymyr; Mudring, Anja-Verena |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 8 |
| Pages of publication | 1785 - 1795 |
| a | 6.989 ± 0.0014 Å |
| b | 8.308 ± 0.0017 Å |
| c | 16.476 ± 0.003 Å |
| α | 83.84 ± 0.03° |
| β | 78.78 ± 0.03° |
| γ | 79.1 ± 0.03° |
| Cell volume | 919 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1562 |
| Weighted residual factors for all reflections included in the refinement | 0.1726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242091.cif |
| 262553 | 2021-03-05 | cif/ Updating files of 7242091, 7242092, 7242093 Original log message: Adding full bibliography for 7242091--7242093.cif. |
7242091.cif |
| 260996 | 2021-01-16 | cif/ Adding structures of 7242091, 7242092, 7242093 via cif-deposit CGI script. |
7242091.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.