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Information card for entry 4504071
Preview
| Coordinates | 4504071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1-tetradecyl-3-methylimidazolium hexafluorophosphate |
|---|---|
| Formula | C18 H35 F6 N2 P |
| Calculated formula | C18 H35 F6 N2 P |
| SMILES | [P](F)(F)(F)(F)(F)[F-].n1(c[n+](cc1)CCCCCCCCCCCCCC)C |
| Title of publication | Solid-State Analysis of Low-Melting 1,3-Dialkylimidazolium Hexafluorophosphate Salts (Ionic Liquids) by Combined X-ray Crystallographic and Computational Analyses |
| Authors of publication | Reichert, W. Matthew; Holbrey, John D.; Swatloski, Richard P.; Gutowski, Keith E.; Visser, Ann E.; Nieuwenhuyzen, Mark; Seddon, Kenneth R.; Rogers, Robin D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 1106 |
| a | 24.2881 ± 0.001 Å |
| b | 9.8845 ± 0.0005 Å |
| c | 9.2292 ± 0.0004 Å |
| α | 90° |
| β | 90.508 ± 0.001° |
| γ | 90° |
| Cell volume | 2215.62 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1249 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
4504071.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504071.cif |
| 179575 | 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 4/50/40. |
4504071.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504071.cif |
| 44904 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504064, 4504065, 4504066, 4504067, 4504068, 4504069, 4504070, 4504071 via cif-deposit CGI script. |
4504071.cif |
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Users of the data should acknowledge the original authors of the
structural data.