Information card for entry 2019633

Structure parameters

• Common name: Flunarizinediium bis(4-toluenesulfonate) dihydrate
• Chemical name: 1-[Bis(4-fluorophenyl)methyl]-4-[(2<i>E</i>)-3-phenylprop-2-en-1-\ yl]piperazine-1,4-diium bis(4-methylbenzenesulfonate) dihydrate
• Formula: C40 H46 F2 N2 O8 S2
• Calculated formula: C40 H46 F2 N2 O8 S2
• Title of publication: Three-dimensional hydrogen-bonded framework structures in flunarizinium nicotinate and flunarizinediium bis(4-toluenesulfonate) dihydrate
• Authors of publication: Kavitha, Channappa N.; Yathirajan, Hemmige S.; Kaur, Manpreet; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• a: 10.0546 ± 0.0005 Å
• b: 14.8338 ± 0.0006 Å
• c: 26.9437 ± 0.0012 Å
• α: 90°
• β: 106.497 ± 0.003°
• γ: 90°
• Cell volume: 3853.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes