Information card for entry 2221989

Structure parameters

• Chemical name: 1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium 2,2-dichloroacetate
• Formula: C6 H13 Cl2 N O5
• Calculated formula: C6 H13 Cl2 N O5
• SMILES: ClC(Cl)C(=O)[O-].C(CO)(CO)(CO)[NH3+]
• Title of publication: 1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium 2,2-dichloroacetate
• Authors of publication: Yu, Yan-Hong; Qian, Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1278
• a: 8.6231 ± 0.0017 Å
• b: 6.1376 ± 0.0012 Å
• c: 9.898 ± 0.002 Å
• α: 90°
• β: 97.03 ± 0.03°
• γ: 90°
• Cell volume: 519.91 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes