Information card for entry 2108782

Structure parameters

• Common name: xylitol
• Formula: C5 H12 O5
• Calculated formula: C5 H12 O5
• SMILES: O[C@H](C(O)[C@H](O)CO)CO
• Title of publication: Structure‒property relationships of molecular shape and orientation with compression and expansion of xylitol
• Authors of publication: Safari, Fatemeh; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• a: 7.9846 ± 0.0014 Å
• b: 8.6043 ± 0.0011 Å
• c: 8.179 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 561.9 ± 0.8 ų
• Cell temperature: 296 ± 0.2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1268
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes