Information card for entry 2243468

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)piperazin-1-ium 2-fluorobenzoate monohydrate
• Formula: C17 H20 F2 N2 O3
• Calculated formula: C17 H20 F2 N2 O3
• SMILES: [NH2+]1CCN(CC1)c1ccc(F)cc1.c1(c(F)cccc1)C(=O)[O-].O
• Title of publication: The crystal structures of salts of <i>N</i>-(4-fluorophenyl)piperazine with four aromatic carboxylic acids and with picric acid
• Authors of publication: Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Kavitha, Channappa N.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1179 - 1186
• a: 6.5873 ± 0.0005 Å
• b: 7.6616 ± 0.0006 Å
• c: 17.3399 ± 0.0009 Å
• α: 97.842 ± 0.006°
• β: 90.378 ± 0.006°
• γ: 95.54 ± 0.006°
• Cell volume: 862.72 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes