Information card for entry 4504068

Structure parameters

• Common name: 1-tert-butyl-3-methylimidazolium hexafluorophosphate
• Formula: C8 H15 F6 N2 P
• Calculated formula: C8 H15 F6 N2 P
• SMILES: c1n(cc[n+]1C)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: 8.139 ± 0.0008 Å
• b: 8.4796 ± 0.0008 Å
• c: 9.1333 ± 0.0009 Å
• α: 90°
• β: 103.697 ± 0.002°
• γ: 90°
• Cell volume: 612.41 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No