Information card for entry 2216860

Structure parameters

• Common name: [^2^H~3~]Sarcosine
• Chemical name: methyl[^2^H~3~]ammoniobenzoate
• Formula: C3 H4 D3 N O2
• Calculated formula: C3 H4 D3 N O2
• SMILES: [O-]C(=O)C[NH2+]C([2H])([2H])[2H]
• Title of publication: [^2^H~3~]Sarcosine
• Authors of publication: Trzebiatowska-Gusowska, Monika; Gagor, Anna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4694 - o4694
• a: 6.7998 ± 0.0013 Å
• b: 7.9208 ± 0.0016 Å
• c: 8.5874 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 462.52 ± 0.16 ų
• Cell temperature: 286 ± 2 K
• Ambient diffraction temperature: 286 ± 2 K
• Number of distinct elements: 5
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes