Information card for entry 2243102

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)piperazin-1-ium pyridine-3-carboxylate
• Formula: C17 H21 N3 O3
• Calculated formula: C17 H21 N3 O3
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)OC.n1cc(ccc1)C(=O)[O-]
• 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: 9.2817 ± 0.0007 Å
• b: 11.2905 ± 0.0007 Å
• c: 30.309 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3176.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes