Information card for entry 2244152

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate
• Formula: C19 H26 N2 O4
• Calculated formula: C19 H26 N2 O4
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)OC.c1(ccc(cc1)C)C(=O)[O-].O
• Title of publication: Syntheses and crystal structures of 4-(4-methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate and bis[4-(4-methoxyphenyl)piperazin-1-ium] benzene-1,2-dicarboxylate
• Authors of publication: Shankara Prasad, Holehundi J.; Devaraju; Vinaya; Yathirajan, Hemmige S.; Parkin, Sean R.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 7.4141 ± 0.0005 Å
• b: 12.3595 ± 0.0011 Å
• c: 19.9917 ± 0.0017 Å
• α: 86.695 ± 0.002°
• β: 83.654 ± 0.002°
• γ: 82.182 ± 0.003°
• Cell volume: 1802.1 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes