Information card for entry 1574532

Structure parameters

• Formula: C2 H7 N O3 S
• Calculated formula: C2 H7 N O3 S
• 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: 5.2794 ± 0.0003 Å
• b: 11.6513 ± 0.0007 Å
• c: 7.9226 ± 0.0005 Å
• α: 90°
• β: 94.112 ± 0.006°
• γ: 90°
• Cell volume: 486.08 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.2484 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No