Information card for entry 2244170

Structure parameters

• Chemical name: 4-Phenylpiperazin-1-ium benzoate monohydrate
• Formula: C17 H22 N2 O3
• Calculated formula: C17 H22 N2 O3
• SMILES: N1(c2ccccc2)CC[NH2+]CC1.[O-]C(=O)c1ccccc1.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: 6.202 ± 0.002 Å
• b: 34.573 ± 0.009 Å
• c: 7.596 ± 0.002 Å
• α: 90°
• β: 93.83 ± 0.02°
• γ: 90°
• Cell volume: 1625.1 ± 0.8 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: 0.1824
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes