Information card for entry 2108772

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: 8.2993 ± 0.0003 Å
• b: 8.9697 ± 0.0004 Å
• c: 8.9693 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 667.69 ± 0.05 ų
• Cell temperature: 286 ± 0.1 K
• Ambient diffraction temperature: 286 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes