Information card for entry 1546711

Structure parameters

• Chemical name: 2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate
• Formula: C11 H9 F3 N2 O3 S
• Calculated formula: C11 H9 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[nH+]1ccccc1c1ncccc1
• Title of publication: 2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate
• Authors of publication: Abe, Ryosuke; Takase, Tsugiko; Oyama, Dai
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170689
• a: 7.37174 ± 0.00013 Å
• b: 12.5726 ± 0.0003 Å
• c: 26.4454 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2451.01 ± 0.09 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes