Information card for entry 2244163

Structure parameters

• Chemical name: 4-Phenylpiperazin-1-ium 4-fluorobenzoate monohydrate
• Formula: C17 H21 F N2 O3
• Calculated formula: C17 H21 F N2 O3
• SMILES: N1(c2ccccc2)CC[NH2+]CC1.Fc1ccc(cc1)C(=O)[O-].O
• Title of publication: The structures of eleven (4-phenyl)piperazinium salts containing organic anions
• Authors of publication: Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 1016 - 1027
• a: 6.239 ± 0.001 Å
• b: 7.496 ± 0.001 Å
• c: 17.817 ± 0.003 Å
• α: 93.55 ± 0.02°
• β: 92.94 ± 0.02°
• γ: 94.87 ± 0.02°
• Cell volume: 827.3 ± 0.2 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: 0.1634
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes