Information card for entry 2243392

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)piperazin-1-ium 2-hydroxy-3,5-dinitrobenzoate
• Formula: C17 H17 F N4 O7
• Calculated formula: C17 H17 F N4 O7
• SMILES: [NH2+]1CCN(CC1)c1ccc(F)cc1.C(=O)(O)c1cc(cc(c1[O-])N(=O)=O)N(=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: 10.6829 ± 0.0006 Å
• b: 13.1701 ± 0.0006 Å
• c: 13.5563 ± 0.0007 Å
• α: 90°
• β: 108.97 ± 0.005°
• γ: 90°
• Cell volume: 1803.71 ± 0.17 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: 0.0614
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes