Information card for entry 2244169

Structure parameters

• Common name: 4-Phenylpiperazin-1-ium picrate
• Chemical name: 4-Phenylpiperazin-1-ium 2,4,6-trinitrophenolate
• Formula: C16 H17 N5 O7
• Calculated formula: C16 H17 N5 O7
• SMILES: c1(ccccc1)N1CC[NH2+]CC1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=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: 8.517 ± 0.001 Å
• b: 6.825 ± 0.001 Å
• c: 30.265 ± 0.004 Å
• α: 90°
• β: 95.33 ± 0.01°
• γ: 90°
• Cell volume: 1751.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1146
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes