Information card for entry 2019632

Structure parameters

• Common name: Flunarizinium nicotinate
• Chemical name: 4-Bis[(4-fluorophenyl)methyl]-1-[(2<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium pyridine-3-carboxylate
• Formula: C32 H31 F2 N3 O2
• Calculated formula: C32 H31 F2 N3 O2
• SMILES: N1(CC[NH+](CC1)C/C=C/c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1.n1cc(ccc1)C(=O)[O-]
• 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: 10.8536 ± 0.0004 Å
• b: 10.8103 ± 0.0004 Å
• c: 11.3901 ± 0.0004 Å
• α: 90°
• β: 92.717 ± 0.002°
• γ: 90°
• Cell volume: 1334.91 ± 0.08 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: 0.0329
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes