Information card for entry 2244153

Structure parameters

• Chemical name: Bis[4-(4-methoxyphenyl)piperazin-1-ium] benzene-1,2-dicarboxylate
• Formula: C30 H38 N4 O6
• Calculated formula: C30 H38 N4 O6
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)OC.[NH2+]1CCN(CC1)c1ccc(cc1)OC.c1(c(cccc1)C(=O)[O-])C(=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: 17.8424 ± 0.0004 Å
• b: 8.8124 ± 0.0002 Å
• c: 34.9337 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5492.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes