Information card for entry 2243471

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)piperazin-1-ium 2,4,6-trinitrophenolate
• Formula: C16 H16 F N5 O7
• Calculated formula: C16 H16 F N5 O7
• SMILES: [NH2+]1CCN(CC1)c1ccc(F)cc1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=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: 16.658 ± 0.002 Å
• b: 6.6734 ± 0.0006 Å
• c: 17.553 ± 0.003 Å
• α: 90°
• β: 117.84 ± 0.02°
• γ: 90°
• Cell volume: 1725.4 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes