Information card for entry 2243394

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)piperazin-1-ium hydrogen (2<i>R</i>,3<i>R</i>)-tartrate monohydrate
• Formula: C14 H21 F N2 O7
• Calculated formula: C14 H21 F N2 O7
• SMILES: [NH2+]1CCN(CC1)c1ccc(F)cc1.C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].O
• Title of publication: Three 4-(4-fluorophenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in one, two and three dimensions
• Authors of publication: Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Archana, Sreeramapura D.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 841 - 847
• a: 7.0961 ± 0.0004 Å
• b: 7.4967 ± 0.0004 Å
• c: 30.757 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.19 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes