Information card for entry 2243393

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)piperazin-1-ium hydrogen oxalate
• Formula: C12 H15 F N2 O4
• Calculated formula: C12 H15 F N2 O4
• SMILES: [NH2+]1CCN(CC1)c1ccc(F)cc1.C(=O)(C(=O)O)[O-]
• Title of publication: Three 4-(4-fluorophenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in one, two and three dimensions
• Authors of publication: Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Archana, Sreeramapura D.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 841 - 847
• a: 17.0606 ± 0.0006 Å
• b: 5.782 ± 0.0002 Å
• c: 12.5815 ± 0.0005 Å
• α: 90°
• β: 102.761 ± 0.004°
• γ: 90°
• Cell volume: 1210.44 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes