Information card for entry 2205170

Structure parameters

• Common name: DL-phenylalaninium trichloroacetate
• Chemical name: DL-Phenylalaninium trichloroacetate
• Formula: C11 H12 Cl3 N O4
• Calculated formula: C11 H12 Cl3 N O4
• SMILES: ClC(Cl)(Cl)C(=O)[O-].OC(=O)C([NH3+])Cc1ccccc1
• Title of publication: <small>DL</small>-Phenylalaninium trichloroacetate
• Authors of publication: K. Rajagopal; R. V. Krishnakumar; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o203 - o205
• a: 18.838 ± 0.003 Å
• b: 16.557 ± 0.002 Å
• c: 10.065 ± 0.012 Å
• α: 90°
• β: 111.354 ± 0.014°
• γ: 90°
• Cell volume: 2924 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes