Information card for entry 2244078

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium 4-methylbenzoate monohydrate
• Formula: C18 H23 N3 O5
• Calculated formula: C18 H23 N3 O5
• 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: 6.1136 ± 0.0005 Å
• b: 7.6965 ± 0.0007 Å
• c: 19.708 ± 0.002 Å
• α: 79.577 ± 0.008°
• β: 87.162 ± 0.008°
• γ: 86.699 ± 0.008°
• Cell volume: 909.79 ± 0.15 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: 0.108
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes