Information card for entry 2237312

Structure parameters

• Common name: Flunarizinium succinate
• Chemical name: 4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1- yl]piperazin-1-ium 3-carboxypropanoate
• Formula: C30 H32 F2 N2 O4
• Calculated formula: C30 H32 F2 N2 O4
• SMILES: Fc1ccc(C(N2CC[NH+](CC2)C/C=C/c2ccccc2)c2ccc(F)cc2)cc1.O=C([O-])CCC(=O)O
• Title of publication: 4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium 3-carboxypropanoate
• Authors of publication: Kavitha, Channappa N.; Yathirajan, Hemmige S.; Narayana, Badiadka; Gerber, Thomas; van Brecht, Benjamin; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o260 - o261
• a: 10.7824 ± 0.0002 Å
• b: 10.627 ± 0.0002 Å
• c: 11.2364 ± 0.0002 Å
• α: 90°
• β: 91.678 ± 0.001°
• γ: 90°
• Cell volume: 1286.97 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes