Information card for entry 2231837

Structure parameters

• Common name: 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-(2-phenylethyl)benzoate
• Chemical name: 1-(4,4'-Difluorobenzhydryl)piperazinium 2-(2-phenylethyl)benzoate
• Formula: C32 H32 F2 N2 O2
• Calculated formula: C32 H32 F2 N2 O2
• SMILES: Fc1ccc(C(N2CC[NH2+]CC2)c2ccc(F)cc2)cc1.[O-]C(=O)c1c(CCc2ccccc2)cccc1
• Title of publication: 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-(2-phenylethyl)benzoate
• Authors of publication: Betz, Richard; Gerber, Thomas; Hosten, Eric; Dayananda, Alaloor S.; Yathirajan, Hemmige S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2783 - o2784
• a: 8.233 ± 0.0002 Å
• b: 35.5366 ± 0.001 Å
• c: 10.1505 ± 0.0003 Å
• α: 90°
• β: 112.925 ± 0.001°
• γ: 90°
• Cell volume: 2735.2 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes