Information card for entry 2312291

Structure parameters

• Common name: DL-alanine
• Chemical name: DL-alanine
• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: [O-]C(=O)[C@H](C)[NH3+]
• Title of publication: Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data
• Authors of publication: Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas
• Journal of publication: Acta Crystallographica Section A Foundations and Advances
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 427 - 439
• a: 5.7733 ± 0.0011 Å
• b: 5.9524 ± 0.0012 Å
• c: 12.2465 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 420.85 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1482
• Residual factor for significantly intense reflections: 0.1428
• Weighted residual factors for significantly intense reflections: 0.3477
• Weighted residual factors for all reflections included in the refinement: 0.348
• Goodness-of-fit parameter for significantly intense reflections: 9.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 8.7578
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electrons200keV
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No