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Information card for entry 4346725
Preview
| Coordinates | 4346725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H11 I3 N2 |
|---|---|
| Calculated formula | C7 H11 I3 N2 |
| SMILES | n1(c[n+](cc1)C=C)CC.I[I-]I |
| Title of publication | Influence of Elemental Iodine on Imidazolium-Based Ionic Liquids: Solution and Solid-State Effects. |
| Authors of publication | Fei, Zhaofu; Bobbink, Félix D; Păunescu, Emilia; Scopelliti, Rosario; Dyson, Paul J. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 21 |
| Pages of publication | 10504 - 10512 |
| a | 7.3285 ± 0.0014 Å |
| b | 9.604 ± 0.0013 Å |
| c | 9.831 ± 0.004 Å |
| α | 99.57 ± 0.02° |
| β | 100.46 ± 0.02° |
| γ | 98.957 ± 0.017° |
| Cell volume | 658.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0892 |
| Residual factor for significantly intense reflections | 0.0783 |
| Weighted residual factors for significantly intense reflections | 0.2278 |
| Weighted residual factors for all reflections included in the refinement | 0.2379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.182 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4346725.cif |
| 231938 | 2019-11-23 | cif/ Adding structures of 4346724, 4346725, 4346726 via cif-deposit CGI script. |
4346725.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.