Information card for entry 2244076

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium 4-iodobenzoate dihydrate
• Formula: C17 H22 I N3 O6
• Calculated formula: C17 H22 I N3 O6
• SMILES: O=N(=O)c1ccc(N2CC[NH2+]CC2)cc1.Ic1ccc(cc1)C(=O)[O-].O.O
• 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: 7.7652 ± 0.0004 Å
• b: 9.2852 ± 0.0005 Å
• c: 13.93 ± 0.001 Å
• α: 94.985 ± 0.005°
• β: 95.331 ± 0.005°
• γ: 104.875 ± 0.006°
• Cell volume: 960.09 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes