Information card for entry 2311101

Structure parameters

• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: O=C([O-])[C@@H]([NH3+])C
• Title of publication: A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline <small>L</small>-alanine
• Authors of publication: Sovago, Ioana; Hoser, Anna A.; Madsen, Anders Ø.
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 32 - 44
• a: 5.9534 ± 0.0005 Å
• b: 12.2772 ± 0.001 Å
• c: 5.7882 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 423.07 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0253
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes