Information card for entry 2312069

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazinium 2,3,4,5,6-pentafluorobenzoate
• Formula: C17 H14 F5 N3 O4
• Calculated formula: C17 H14 F5 N3 O4
• SMILES: O=N(=O)c1ccc(N2CC[NH2+]CC2)cc1.[O-]C(=O)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Syntheses and crystal structures of four 4-(4-nitro-phen-yl)piperazinium salts with hydrogen succinate, 4-amino-benzoate, 2-(4-chloro-phen-yl)acetate and 2,3,4,5,6-penta-fluoro-benzoate anions.
• Authors of publication: Vinaya, ?; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 3
• Pages of publication: 151 - 156
• a: 5.9779 ± 0.0003 Å
• b: 11.3934 ± 0.0008 Å
• c: 12.9312 ± 0.0009 Å
• α: 75.754 ± 0.002°
• β: 81.67 ± 0.002°
• γ: 87.717 ± 0.002°
• Cell volume: 844.63 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0356
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes