Information card for entry 2234130

Structure parameters

• Chemical name: 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-hydroxybenzoate 2-hydroxybenzoic acid monosolvate
• Formula: C31 H30 F2 N2 O6
• Calculated formula: C31 H30 F2 N2 O6
• SMILES: Fc1ccc(C(N2CC[NH2+]CC2)c2ccc(F)cc2)cc1.O=C(O)c1ccccc1O.O=C([O-])c1c(O)cccc1
• Title of publication: 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-hydroxybenzoate 2-hydroxybenzoic acid monosolvate
• Authors of publication: Dayananda, A. S.; Yathirajan, H. S.; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1180
• a: 33.157 ± 0.004 Å
• b: 10.3007 ± 0.0014 Å
• c: 20.105 ± 0.003 Å
• α: 90°
• β: 124.447 ± 0.002°
• γ: 90°
• Cell volume: 5662.6 ± 1.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes