Information card for entry 3500015

Structure parameters

• Formula: C12 H22 O11
• Calculated formula: C12 H22 O11
• SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CO)CO)CO
• Title of publication: Structure of Sucrose
• Authors of publication: Luca Russo; Saulius Gražulis; Gintautas Bagdziunas
• Journal of publication: Personal communication to COD
• Year of publication: 2013
• a: 7.789 ± 0.008 Å
• b: 8.743 ± 0.009 Å
• c: 10.883 ± 0.012 Å
• α: 90°
• β: 102.76 ± 0.008°
• γ: 90°
• Cell volume: 722.8 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0289
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes