Information card for entry 2244131

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium benzoate monohydrate
• Formula: C17 H21 N3 O5
• Calculated formula: C17 H21 N3 O5
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)N(=O)=O.c1(ccccc1)C(=O)[O-].O
• Title of publication: Syntheses and crystal structures of 4-(4-nitrophenyl)piperazin-1-ium benzoate monohydrate and 4-(4-nitrophenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate
• Authors of publication: Shankara Prasad, Holehundi J.; Devaraju; Vinaya; Yathirajan, Hemmige S.; Parkin, Sean R.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 8
• a: 6.0768 ± 0.0003 Å
• b: 7.4427 ± 0.0004 Å
• c: 18.4737 ± 0.0009 Å
• α: 78.894 ± 0.002°
• β: 85.87 ± 0.003°
• γ: 83.668 ± 0.002°
• Cell volume: 813.77 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes