Information card for entry 2237660

Structure parameters

• Common name: Cinnarizinium bis(<i>p</i>-toluenesulfonate) dihydrate
• Chemical name: 1-Benzhydryl-4-cinnamylpiperazine-1,4-diium bis(<i>p</i>-toluenesulfonate) dihydrate
• Formula: C40 H48 N2 O8 S2
• Calculated formula: C40 H48 N2 O8 S2
• Title of publication: Cinnarizinium bis(<i>p</i>-toluenesulfonate) dihydrate
• Authors of publication: Kavitha, C. N.; Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Dayananda, A. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o485 - o486
• a: 10.0845 ± 0.0002 Å
• b: 14.6026 ± 0.0003 Å
• c: 25.8591 ± 0.0006 Å
• α: 90°
• β: 93.414 ± 0.002°
• γ: 90°
• Cell volume: 3801.25 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes