Information card for entry 4504069

Structure parameters

• Common name: 1,3-di-iso-propylimidazolium hexafluorophosphate
• Formula: C9 H17 F6 N2 P
• Calculated formula: C9 H17 F6 N2 P
• SMILES: c1n(cc[n+]1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.737 ± 0.003 Å
• b: 9.737 ± 0.003 Å
• c: 14.161 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1342.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 138
• Hermann-Mauguin space group symbol: P 42/n c m :2
• Hall space group symbol: -P 4ac 2ac
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No