Information card for entry 4512999

Structure parameters

• Formula: C2 H5 N O2
• Calculated formula: C2 H5 N O2
• SMILES: [O-]C(=O)C[NH3+]
• Title of publication: Non-Topotactic Phase Transformations in Single Crystals of β-Glycine
• Authors of publication: Jiang, Qi; Shtukenberg, Alexander G.; Ward, Michael D.; Hu, Chunhua
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2568
• a: 6.9824 ± 0.0007 Å
• b: 6.9824 ± 0.0007 Å
• c: 5.4749 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 231.16 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0183
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No