Information card for entry 2244132

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate
• Formula: C17 H17 N5 O9
• Calculated formula: C17 H17 N5 O9
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)N(=O)=O.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)C(=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: 7.9599 ± 0.0004 Å
• b: 8.5391 ± 0.0004 Å
• c: 14.2227 ± 0.0005 Å
• α: 90.426 ± 0.002°
• β: 105.273 ± 0.001°
• γ: 98.538 ± 0.002°
• Cell volume: 921.15 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes