Information card for entry 2311089

Structure parameters

• Formula: C5 H12 O5
• Calculated formula: C5 H12 O5
• SMILES: OC[C@H](O)C(O)[C@H](O)CO
• Title of publication: Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol
• Authors of publication: Hoser, Anna A.; Madsen, Anders Ø.
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 102 - 114
• a: 8.262 Å
• b: 8.9 Å
• c: 8.923 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 656.124 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.642
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No