Information card for entry 2236973

Structure parameters

• Chemical name: (<i>S</i>)-(-)-1-Phenylethanaminium hexanoate
• Formula: C14 H23 N O2
• Calculated formula: C14 H23 N O2
• SMILES: [NH3+][C@H](c1ccccc1)C.O=C([O-])CCCCC
• Title of publication: (<i>S</i>)-({-})-1-Phenylethanaminium hexanoate
• Authors of publication: Wood, Mary H.; Clarke, Stuart M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3335
• a: 19.5845 ± 0.0005 Å
• b: 19.5845 ± 0.0005 Å
• c: 6.6307 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2202.5 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes