Information card for entry 2021816

Structure parameters

• Chemical name: <i>DL</i>-Phenylglycinium trifluoromethanesulfonate monohydrate
• Formula: C9 H12 F3 N O6 S
• Calculated formula: C9 H12 F3 N O6 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.OC(=O)C([NH3+])c1ccccc1.O
• Title of publication: The dehydration process in the <small>DL</small>-phenylglycinium trifluoromethanesulfonate monohydrate crystal revealed by XRD, vibrational and DSC studies
• Authors of publication: Wołoszyn, Łukasz; Ilczyszyn, Maria M.; Kinzhybalo, Vasyl
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 18.804 ± 0.005 Å
• b: 5.792 ± 0.002 Å
• c: 24.523 ± 0.006 Å
• α: 90°
• β: 92.57 ± 0.03°
• γ: 90°
• Cell volume: 2668.2 ± 1.3 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes