Information card for entry 2017336

Structure parameters

• Chemical name: pyridinium trifluoromethanesulfonate
• Formula: C6 H6 F3 N O3 S
• Calculated formula: C6 H6 F3 N O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[nH+]1ccccc1
• Title of publication: Coulombic interactions, hydrogen bonding and supramolecular chirality in pyridinium trifluoromethanesulfonate
• Authors of publication: Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o509 - o511
• a: 8.5265 ± 0.0008 Å
• b: 8.5265 ± 0.0008 Å
• c: 24.388 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1206
• 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: No
• Has Fobs: Yes