Information card for entry 2243654

Structure parameters

• Chemical name: 4-(2-Methoxyphenyl)piperazin-1-ium 3,5-dinitrobenzoate dihydrate
• Formula: C18 H24 N4 O9
• Calculated formula: C18 H24 N4 O9
• SMILES: [NH2+]1CCN(CC1)c1c(cccc1)OC.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-].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: 7.8448 ± 0.0006 Å
• b: 11.4635 ± 0.0009 Å
• c: 12.0747 ± 0.0009 Å
• α: 94.406 ± 0.007°
• β: 105.075 ± 0.008°
• γ: 93.717 ± 0.007°
• Cell volume: 1041.33 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes