Information card for entry 4114240

Structure parameters

• Common name: 1-Acetamido-3-(2-pyrimidinyl)-imidazolium hexafluorophosphate
• Formula: C9 H10 F6 N5 O P
• Calculated formula: C9 H10 F6 N5 O P
• Title of publication: C-H—O Hydrogen Bonds in β-Sheetlike Networks: Combined X-ray Crystallography and High-Pressure Infrared Study
• Authors of publication: Kwang Ming Lee; Hai-Chou Chang; Jyh-Chiang Jiang; Jack C. C. Chen; Hsiang-En Kao; Sheng Hsien Lin; Ivan J. B. Lin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12358 - 12364
• a: 12.9852 ± 0.0016 Å
• b: 24.937 ± 0.002 Å
• c: 8.9006 ± 0.0012 Å
• α: 90°
• β: 104.745 ± 0.016°
• γ: 90°
• Cell volume: 2787.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No