Information card for entry 2202200

Structure parameters

• Common name: β-alaninium trichloroacetate
• Chemical name: β-alaninium trichloroacetate
• Formula: C5 H8 Cl3 N O4
• Calculated formula: C5 H8 Cl3 N O4
• SMILES: ClC(Cl)(Cl)C(=O)[O-].OC(=O)CC[NH3+]
• Title of publication: β-Alaninium trichloroacetate at 105K
• Authors of publication: K. Rajagopal; R. V. Krishnakumar; M. Subha Nandhini; A. Mostad; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o206 - o208
• a: 6.8049 ± 0.0014 Å
• b: 21.1 ± 0.004 Å
• c: 6.8968 ± 0.0014 Å
• α: 90°
• β: 95.75 ± 0.03°
• γ: 90°
• Cell volume: 985.3 ± 0.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes