Information card for entry 2300557

Structure parameters

• Chemical name: sucrose
• Formula: C12 H22 O11
• Calculated formula: C12 H22 O11
• SMILES: O1[C@H](O[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CO)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
• Title of publication: Reliable structural data from Rietveld refinements <i>via</i> restraint consistency
• Authors of publication: Dmitrienko, Artem O.; Bushmarinov, Ivan S.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 6
• a: 7.763 ± 0.0001 Å
• b: 8.7109 ± 0.0001 Å
• c: 10.8701 ± 0.0001 Å
• α: 90°
• β: 102.937 ± 0.001°
• γ: 90°
• Cell volume: 716.407 ± 0.014 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes