Information card for entry 2244080

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium 4-ethoxybenzoate
• Formula: C19 H23 N3 O5
• Calculated formula: C19 H23 N3 O5
• SMILES: O=N(=O)c1ccc(N2CC[NH2+]CC2)cc1.O=C([O-])c1ccc(OCC)cc1
• Title of publication: Crystal structures of six 4-(4-nitrophenyl)piperazin-1-ium salts
• Authors of publication: Mahesha, Ninganayaka; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 7.874 ± 0.001 Å
• b: 9.263 ± 0.001 Å
• c: 27.996 ± 0.003 Å
• α: 81.03 ± 0.006°
• β: 85.675 ± 0.006°
• γ: 68.229 ± 0.005°
• Cell volume: 1872.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes