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Information card for entry 8000098
Preview
| Coordinates | 8000098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H15 I N2 |
|---|---|
| Calculated formula | C8 H15 I N2 |
| SMILES | [I-].n1(c[n+](cc1)C)CCCC |
| Title of publication | Crystal Structure of 1-Butyl-3-methylimidazolium Iodide |
| Authors of publication | Nakakoshi, Masamichi; Shiro, Motoo; Fujimoto, Takashi; Machinami, Tomoya; Seki, Hiroko; Tashiro, Mitsuru; Nishikawa, Keiko |
| Journal of publication | Chemistry Letters |
| Year of publication | 2006 |
| Journal volume | 35 |
| Journal issue | 12 |
| Pages of publication | 1400 |
| a | 8.2806 ± 0.0003 Å |
| b | 10.7885 ± 0.0003 Å |
| c | 11.9985 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1071.89 ± 0.06 Å3 |
| Cell temperature | 93.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for all reflections included in the refinement | 0.0602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000098.cif |
| 176466 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000098.cif |
| 94253 | 2014-01-22 | cif/ Adding structures of 8000098 via cif-deposit CGI script. |
8000098.cif |
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Users of the data should acknowledge the original authors of the
structural data.