Information card for entry 2200884

Structure parameters

• Common name: DL-valinium trichloroacetate
• Chemical name: DL-valinium trichloroacetate
• Formula: C7 H12 Cl3 N O4
• Calculated formula: C7 H12 Cl3 N O4
• SMILES: ClC(Cl)(Cl)C(=O)[O-].OC(=O)C([NH3+])C(C)C
• Title of publication: <small>DL</small>-Valinium trichloroacetate at 123K
• Authors of publication: Rajagopal, K.; Krishnakumar, R. V.; Subha Nandhini, M.; Mostad, A.; Natarajan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o279 - o281
• a: 7.238 ± 0.0014 Å
• b: 8.415 ± 0.0017 Å
• c: 10.303 ± 0.002 Å
• α: 106.5 ± 0.03°
• β: 97.5 ± 0.03°
• γ: 95.8 ± 0.03°
• Cell volume: 590.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes