Information card for entry 2243469

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)piperazin-1-ium 2-bromobenzoate 0.353-hydrate
• Formula: C17 H18.71 Br F N2 O2.35
• Calculated formula: C17 H18.706 Br F N2 O2.353
• 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: 7.2584 ± 0.0008 Å
• b: 9.347 ± 0.001 Å
• c: 13.767 ± 0.002 Å
• α: 101.14 ± 0.01°
• β: 95.98 ± 0.01°
• γ: 109.44 ± 0.01°
• Cell volume: 849.7 ± 0.2 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: 0.0564
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes