Information card for entry 7218133

Structure parameters

• Common name: N,N,N-hydroxydimethylglycine
• Chemical name: 2-(hydroxydimethylammonio)acetate
• Formula: C4 H9 N O3
• Calculated formula: C4 H9 N O3
• SMILES: O[N+](CC(=O)[O-])(C)C
• Title of publication: Oxidative stress of H2O2on N,N-dimethylglycine: formation of perhydrate crystals and more
• Authors of publication: Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 10165
• a: 5.5044 ± 0.0007 Å
• b: 10.0817 ± 0.0008 Å
• c: 10.2203 ± 0.0013 Å
• α: 90°
• β: 93.142 ± 0.01°
• γ: 90°
• Cell volume: 566.31 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No