Information card for entry 2243472

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)piperazin-1-ium 3,5-dinitrobenzoate
• Formula: C17 H17 F N4 O6
• Calculated formula: C17 H17 F N4 O6
• SMILES: [NH2+]1CCN(CC1)c1ccc(F)cc1.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=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: 19.871 ± 0.001 Å
• b: 7.342 ± 0.0007 Å
• c: 26.306 ± 0.002 Å
• α: 90°
• β: 94.54 ± 0.008°
• γ: 90°
• Cell volume: 3825.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes