Information card for entry 2243100

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)piperazin-1-ium 4-bromobenzoate monohydrate
• Formula: C18 H23 Br N2 O4
• Calculated formula: C18 H23 Br N2 O4
• Title of publication: Twelve 4-(4-methoxyphenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in one, two and three dimensions
• Authors of publication: Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1494 - 1506
• a: 6.2004 ± 0.0008 Å
• b: 7.4957 ± 0.0009 Å
• c: 20.44 ± 0.002 Å
• α: 85.08 ± 0.01°
• β: 87.37 ± 0.01°
• γ: 85 ± 0.01°
• Cell volume: 942.17 ± 0.19 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: 0.1243
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes