Information card for entry 8000315

Structure parameters

• Common name: L-Alanine
• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• Title of publication: Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
• Authors of publication: Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2019
• Pages of publication: 6973 - 6982
• a: 5.9596 ± 0.0002 Å
• b: 12.2828 ± 0.0003 Å
• c: 5.7899 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 423.824 ± 0.019 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections: 2.6228
• Goodness-of-fit parameter for significantly intense reflections: 2.6228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No