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Information card for entry 1551760
Preview
| Coordinates | 1551760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-butyl-4,5-dibromo-3-methylimidazolium iodide |
|---|---|
| Formula | C8 H13 Br2 I N2 |
| Calculated formula | C8 H13 Br2 I N2 |
| SMILES | [I-].Brc1c(Br)n(CCCC)c[n+]1C |
| Title of publication | Zigzag Sheet Crystal Packing in a Halogen-bonding Imidazolium Salt: 1-Butyl-4,5-dibromo-3-methylimidazolium Iodide |
| Authors of publication | MUKAI, Tomohiro; NISHIKAWA, Keiko |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2010 |
| Journal volume | 26 |
| Pages of publication | 31 |
| a | 7.8471 ± 0.0006 Å |
| b | 14.8581 ± 0.0011 Å |
| c | 10.9176 ± 0.0008 Å |
| α | 90° |
| β | 98.595 ± 0.001° |
| γ | 90° |
| Cell volume | 1258.62 ± 0.16 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.0582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551760.cif |
| 216372 | 2019-06-20 | cif/ Adding structures of 1551760 via cif-deposit CGI script. |
1551760.cif |
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Users of the data should acknowledge the original authors of the
structural data.