Information card for entry 2242968

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>-Trimethyl-1-(4-vinylphenyl)methanaminium 4-vinylbenzenesulfonate
• Formula: C20 H25 N O3 S
• Calculated formula: C20 H25 N O3 S
• Title of publication: Structure and Hirshfeld surface analysis of the salt <i>N</i>,<i>N</i>,<i>N</i>-trimethyl-1-(4-vinylphenyl)methanaminium 4-vinylbenzenesulfonate
• Authors of publication: McAdam, C. John; Hanton, Lyall R.; Moratti, Stephen C.; Simpson, Jim; Wickramasinhage, Ravindra N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 946 - 950
• a: 8.3344 ± 0.0003 Å
• b: 10.5937 ± 0.0004 Å
• c: 21.1228 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.98 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes