Information card for entry 2244168

Structure parameters

• Common name: 4-Phenylpiperazin-1-ium 3,5-dinitrobenzoate
• Chemical name: 4-Phenylpiperazin-1-ium 2-hydroxy-4,6-dinitrophenolate
• Formula: C17 H18 N4 O6
• Calculated formula: C17 H18 N4 O6
• SMILES: c1(ccccc1)N1CC[NH2+]CC1.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-]
• Title of publication: The structures of eleven (4-phenyl)piperazinium salts containing organic anions
• Authors of publication: Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 1016 - 1027
• a: 5.707 ± 0.002 Å
• b: 12.505 ± 0.003 Å
• c: 13.116 ± 0.003 Å
• α: 97.41 ± 0.02°
• β: 93.28 ± 0.02°
• γ: 102.82 ± 0.02°
• Cell volume: 901.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3097
• Residual factor for significantly intense reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.2967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes