Information card for entry 2103961

Structure parameters

• Common name: xylitol
• Formula: C5 H12 O5
• Calculated formula: C5 H12 O5
• SMILES: OC[C@H](O)C(O)[C@H](O)CO
• Title of publication: A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description
• Authors of publication: Madsen, Anders Østergaard; Mason, Sax; Larsen, Sine
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: 653 - 663
• a: 8.266 ± 0.0004 Å
• b: 8.8977 ± 0.0004 Å
• c: 8.9116 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 655.43 ± 0.05 ų
• Cell temperature: 122.4 ± 0.4 K
• Ambient diffraction temperature: 122 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: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4731
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8395 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes