Information card for entry 8000310

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: 5.9587 ± 0.0002 Å
• b: 12.2796 ± 0.0004 Å
• c: 5.7876 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 423.48 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0198
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for all reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0149
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections: 2.0966
• Goodness-of-fit parameter for significantly intense reflections: 2.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No