Information card for entry 7219110

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: Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.
• Authors of publication: Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 3534 - 3543
• a: 14.5416 ± 0.0013 Å
• b: 6.8003 ± 0.0004 Å
• c: 6.0871 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 601.94 ± 0.08 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No