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Information card for entry 4504845
Preview
| Coordinates | 4504845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 'cocrystal of 1-methyl-3-n-butyl imidazolium bromide with paraphenilendiamine |
|---|---|
| Formula | C14 H23 Br N4 |
| Calculated formula | C14 H23 Br N4 |
| SMILES | [Br-].n1(c[n+](cc1)C)CCCC.Nc1ccc(N)cc1 |
| Title of publication | Cocrystal of an Ionic Liquid with Organic Molecules as a Mimic of Ionic Liquid Solution |
| Authors of publication | Golovanov, Denis G.; Lyssenko, Konstantin A.; Antipin, Mikhail Yu.; Vygodskii, Yakov S.; Lozinskaya, Elena I.; Shaplov, Alexander S. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 337 |
| a | 8.956 ± 0.003 Å |
| b | 15.313 ± 0.005 Å |
| c | 11.66 ± 0.004 Å |
| α | 90° |
| β | 94.62 ± 0.02° |
| γ | 90° |
| Cell volume | 1593.9 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504845.cif |
| 179583 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48. |
4504845.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4504845.cif |
| 50010 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504845 via cif-deposit CGI script. |
4504845.cif |
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Users of the data should acknowledge the original authors of the
structural data.