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Information card for entry 1506366
Preview
| Coordinates | 1506366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 F6 N2 P |
|---|---|
| Calculated formula | C19 H21 F6 N2 P |
| SMILES | n1(c[n+](cc1)[C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Identification of 1,3-dialkylimidazolium salt supramolecular aggregates in solution. |
| Authors of publication | Consorti, Crestina S.; Suarez, Paulo A. Z.; de Souza, Roberto F.; Burrow, Robert A.; Farrar, David H.; Lough, Alan J.; Loh, Watson; da Silva, Luis H. M.; Dupont, Jairton |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2005 |
| Journal volume | 109 |
| Journal issue | 10 |
| Pages of publication | 4341 - 4349 |
| a | 10.2149 ± 0.0005 Å |
| b | 12.5025 ± 0.0004 Å |
| c | 15.0057 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1916.4 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.883 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506366.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506366.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506366.cif |
| 50255 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506366 via cif-deposit CGI script. |
1506366.cif |
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Users of the data should acknowledge the original authors of the
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