Information card for entry 2243470

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)piperazin-1-ium 2-iodobenzoate
• Formula: C17 H18 F I N2 O2
• Calculated formula: C17 H18 F I N2 O2
• SMILES: [NH2+]1CCN(CC1)c1ccc(F)cc1.c1(c(I)cccc1)C(=O)[O-]
• Title of publication: The crystal structures of salts of <i>N</i>-(4-fluorophenyl)piperazine with four aromatic carboxylic acids and with picric acid
• Authors of publication: Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Kavitha, Channappa N.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1179 - 1186
• a: 9.8892 ± 0.0003 Å
• b: 11.6831 ± 0.0007 Å
• c: 16.4547 ± 0.0009 Å
• α: 106.776 ± 0.005°
• β: 93.327 ± 0.004°
• γ: 104.874 ± 0.004°
• Cell volume: 1741.19 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes