Information card for entry 2244079

Structure parameters

• Chemical name: 4-(4-Nitrophenyl)piperazin-1-ium 4-methoxybenzoate hemihydrate
• Formula: C36 H44 N6 O11
• Calculated formula: C36 H44 N6 O11
• 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: 15.808 ± 0.001 Å
• b: 7.5198 ± 0.0007 Å
• c: 31.02 ± 0.002 Å
• α: 90°
• β: 92.561 ± 0.007°
• γ: 90°
• Cell volume: 3683.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2248
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes