Information card for entry 1574528

Structure parameters

• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• Title of publication: Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography.
• Authors of publication: Hayashi, Mibuki; Nishioka, Takashi; Kasai, Hidetaka; Nishibori, Eiji
• Journal of publication: IUCrJ
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 3
• a: 5.80343 ± 0.00013 Å
• b: 5.98084 ± 0.00014 Å
• c: 12.3143 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 427.422 ± 0.017 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0364
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.2481 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No