Information card for entry 2244165

Structure parameters

• Chemical name: 4-Phenylpiperazin-1-ium 4-iodobenzoate
• Formula: C17 H19 I N2 O2
• Calculated formula: C17 H19 I N2 O2
• SMILES: c1(ccccc1)N1CC[NH2+]CC1.c1(ccc(cc1)I)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: 10.8507 ± 0.0004 Å
• b: 23.4045 ± 0.0007 Å
• c: 13.3019 ± 0.0004 Å
• α: 90°
• β: 102.491 ± 0.004°
• γ: 90°
• Cell volume: 3298.13 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes