Information card for entry 2243103

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)piperazin-1-ium 2-hydroxy-3,5-dinitrobenzoate
• Formula: C18 H20 N4 O8
• Calculated formula: C18 H20 N4 O8
• SMILES: [NH2+]1CCN(CC1)c1ccc(cc1)OC.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)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: 7.55 ± 0.0009 Å
• b: 7.6489 ± 0.0009 Å
• c: 32.719 ± 0.006 Å
• α: 90°
• β: 91.3 ± 0.01°
• γ: 90°
• Cell volume: 1889 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes