Information card for entry 2233157

Structure parameters

• Chemical name: Tris(hydroxymethyl)methanaminium trifluoroacetate
• Formula: C6 H12 F3 N O5
• Calculated formula: C6 H12 F3 N O5
• SMILES: OCC([NH3+])(CO)CO.FC(F)(F)C(=O)[O-]
• Title of publication: Tris(hydroxymethyl)methanaminium trifluoroacetate
• Authors of publication: Liu, Ming-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o60
• a: 8.5137 ± 0.0017 Å
• b: 6.121 ± 0.0012 Å
• c: 18.283 ± 0.004 Å
• α: 90°
• β: 99.34 ± 0.03°
• γ: 90°
• Cell volume: 940.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes