Information card for entry 2105853

Structure parameters

• Common name: N,N,N-trimethylglycine
• Chemical name: 2-(trimethylamino)acetic acid
• Formula: C5 H11 N O2
• Calculated formula: C5 H11 N O2
• SMILES: C(=O)(C[N+](C)(C)C)[O-]
• Title of publication: Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups
• Authors of publication: Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 517 - 532
• a: 14.486 ± 0.007 Å
• b: 6.7327 ± 0.0004 Å
• c: 5.9227 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 577.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 800000 kPa
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes