Information card for entry 7113532

Structure parameters

• Common name: 1,3-dimethylimidazolium hexafluorophosphate
• Formula: C5 H9 F6 N2 P
• Calculated formula: C5 H9 F6 N2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].n1(c[n+](cc1)C)C
• Title of publication: Liquid clathrate formation in ionic liquid‒aromatic mixtures
• Authors of publication: Holbrey, John D.; Reichert, W. Matthew; Nieuwenhuyzen, Mark; Sheppard, Oonagh; Hardacre, Christopher; Rogers, Robin D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 476 - 477
• a: 11.302 ± 0.008 Å
• b: 9.337 ± 0.006 Å
• c: 17.947 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1894 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103987
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No