Information card for entry 2243644

Structure parameters

• Chemical name: 4-(2-Methoxyphenyl)piperazin-1-ium 4-chlorobenzoate
• Formula: C18 H21 Cl N2 O3
• Calculated formula: C18 H21 Cl N2 O3
• SMILES: [NH2+]1CCN(CC1)c1c(cccc1)OC.c1(ccc(Cl)cc1)C(=O)[O-]
• Title of publication: Fifteen 4-(2-methoxyphenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in zero, one, two and three dimensions
• Authors of publication: Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 11
• Pages of publication: 1779 - 1793
• a: 7.401 ± 0.001 Å
• b: 7.888 ± 0.001 Å
• c: 15.41 ± 0.003 Å
• α: 100.28 ± 0.02°
• β: 94.4 ± 0.01°
• γ: 94.14 ± 0.01°
• Cell volume: 879.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes