Information card for entry 8000469

Structure parameters

• Common name: xylitol
• Formula: C5 H12 O5
• Calculated formula: C5 H12 O5
• Title of publication: Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions
• Authors of publication: Wieduwilt, Erna K.; Macetti, Giovanni; Genoni, Alessandro
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2020
• Pages of publication: 463 - 471
• a: 8.264 ± 0.004 Å
• b: 8.901 ± 0.002 Å
• c: 8.9223 ± 0.0014 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 656.3 ± 0.4 ų
• Cell temperature: 122.4 ± 0.5 K
• Ambient diffraction temperature: 122.4 ± 0.5 K
• Number of distinct elements: 3
• 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: 0.018
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for all reflections: 0.013
• Weighted residual factors for significantly intense reflections: 0.013
• RFsqd: 0.0327
• Goodness-of-fit parameter for all reflections: 0.8238
• Goodness-of-fit parameter for significantly intense reflections: 0.8238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No