Information card for entry 2001183

Structure parameters

• Common name: alkynyl pyridinium p-toluenesulfonate salt
• Chemical name: 1-(3-butynyl)pyridinum p-toluenesulphonate
• Formula: C16 H17 N O3 S
• Calculated formula: C16 H15.5 N O3 S
• Title of publication: Structure of 1-(3-butynyl)pyridinium <i>p</i>-toluenesulfonate
• Authors of publication: Ferguson, G.; Gallagher, J. F.; Maguire, A. R.; Spalding, T. R.; Peters, G.; Morris, J. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 2160 - 2162
• a: 7.2214 ± 0.0005 Å
• b: 8.0172 ± 0.0007 Å
• c: 26.288 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1522 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for significantly intense reflections: 1.72
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No