Information card for entry 4504064

Structure parameters

• Common name: 1-ethyl-3-methylimidazolium hexafluorophosphate
• Formula: C6 H11 F6 N2 P
• Calculated formula: C6 H11 F6 N2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].n1(c[n+](cc1)C)CC
• 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: 8.627 ± 0.008 Å
• b: 9.035 ± 0.006 Å
• c: 13.469 ± 0.008 Å
• α: 90°
• β: 101.92 ± 0.05°
• γ: 90°
• Cell volume: 1027.2 ± 1.3 ų
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No