Information card for entry 7219103

Structure parameters

• Common name: N-methylglycine
• Chemical name: 2-(Methylamino)acetic acid
• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: [NH2+](CC(=O)[O-])C
• 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: 6.6768 ± 0.0004 Å
• b: 7.9039 ± 0.0007 Å
• c: 8.6154 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 454.66 ± 0.06 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No