Information card for entry 2239563

Structure parameters

• Common name: Flunarizinium isonicotinate
• Chemical name: 4-[Bis(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium pyridine-4-carboxylate
• Formula: C32 H31 F2 N3 O2
• Calculated formula: C32 H31 F2 N3 O2
• SMILES: Fc1ccc(C(N2CC[NH+](CC2)C/C=C/c2ccccc2)c2ccc(F)cc2)cc1.[O-]C(=O)c1ccncc1
• Title of publication: Flunarizinium isonicotinate
• Authors of publication: Kavitha, Channappa N.; Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o681 - o682
• a: 11.0023 ± 0.0003 Å
• b: 10.6435 ± 0.0003 Å
• c: 11.3393 ± 0.0003 Å
• α: 90°
• β: 92.481 ± 0.003°
• γ: 90°
• Cell volume: 1326.62 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes