Information card for entry 2108758

Structure parameters

• Common name: Xylitol
• Chemical name: (2<i>R</i>,3<i>R</i>,4<i>S</i>)-Pentane-1,2,3,4,5-pentol
• Formula: C5 H12 O5
• Calculated formula: C5 H12 O5
• SMILES: O[C@@H]([C@H](O)[C@@H](O)CO)CO
• Title of publication: HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data
• Authors of publication: Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• a: 8.2707 ± 0.0002 Å
• b: 8.9022 ± 0.0002 Å
• c: 8.9217 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 656.88 ± 0.03 ų
• Cell temperature: 122.98 ± 0.1 K
• Ambient diffraction temperature: 122.98 ± 0.1 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: 0.0283
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes