Information card for entry 2225948

Structure parameters

• Chemical name: (<i>R</i>)-1-Phenylethylammonium trifluoroacetate
• Formula: C10 H12 F3 N O2
• Calculated formula: C10 H12 F3 N O2
• SMILES: [NH3+][C@H](C)c1ccccc1.C(=O)([O-])C(F)(F)F
• Title of publication: (<i>R</i>)-1-Phenylethylammonium trifluoroacetate
• Authors of publication: Hernández Linares, María-Guadalupe; Guerrero Luna, Gabriel; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1118
• a: 6.7821 ± 0.0005 Å
• b: 6.9887 ± 0.0008 Å
• c: 24.378 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.47 ± 0.18 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Cell measurement pressure: 101 ± 2 kPa
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes