Information card for entry 2243649

Structure parameters

• Chemical name: 4-(2-Methoxyphenyl)piperazin-1-ium 2-bromobenzoate
• Formula: C18 H21 Br N2 O3
• Calculated formula: C18 H21 Br N2 O3
• SMILES: [NH2+]1CCN(CC1)c1c(cccc1)OC.c1(c(Br)cccc1)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: 6.9824 ± 0.0002 Å
• b: 13.2292 ± 0.0004 Å
• c: 19.4903 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1800.35 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes