Information card for entry 2243107

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)piperazin-1-ium trichloroacetate
• Formula: C13 H17 Cl3 N2 O3
• Calculated formula: C13 H17 Cl3 N2 O3
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)OC.C(=O)([O-])C(Cl)(Cl)Cl
• 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: 10.6117 ± 0.0011 Å
• b: 13.808 ± 0.001 Å
• c: 10.9137 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1599.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes