Information card for entry 1544061

Structure parameters

• Chemical name: 2-(2-Azabicyclo[3.2.1]octa-3,6-dien-2-yl)-1,3-dimethoxyimidazolium hexafluoridophosphate
• Formula: C12 H16 F6 N3 O2 P
• Calculated formula: C12 H16 F6 N3 O2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O(n1c([n+](OC)cc1)N1C=C[C@@H]2C[C@H]1C=C2)C.[P](F)(F)(F)(F)(F)[F-].O(n1c([n+](OC)cc1)N1C=C[C@H]2C[C@@H]1C=C2)C
• Title of publication: 2-(2-Azabicyclo[3.2.1]octa-3,6-dien-2-yl)-1,3-dimethoxyimidazolium hexafluoridophosphate
• Authors of publication: Haslinger, Simone; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161410
• a: 7.4207 ± 0.0006 Å
• b: 8.8159 ± 0.0007 Å
• c: 12.5246 ± 0.001 Å
• α: 86.873 ± 0.003°
• β: 87.735 ± 0.003°
• γ: 77.166 ± 0.003°
• Cell volume: 797.39 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1239
• 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: Yes
• Has Fobs: Yes