Information card for entry 2201873

Structure parameters

• Common name: Methioninium trichloroacetate
• Chemical name: DL-methiononium trichloroacetate at 123 K
• Formula: C7 H12 Cl3 N O4 S
• Calculated formula: C7 H12 Cl3 N O4 S
• SMILES: S(CCC([NH3+])C(=O)O)C.ClC(Cl)(Cl)C(=O)[O-]
• Title of publication: <small>DL</small>-Methioninium trichloroacetate at 123K
• Authors of publication: K. Rajagopal; R. V. Krishnakumar; A. Mostad; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o31 - o33
• a: 6.1359 ± 0.0012 Å
• b: 8.9746 ± 0.0018 Å
• c: 12.731 ± 0.003 Å
• α: 70.54 ± 0.03°
• β: 85.95 ± 0.03°
• γ: 85.08 ± 0.03°
• Cell volume: 657.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes