Information card for entry 1518446

Structure parameters

• Common name: α-D-glucose, Phase II
• Chemical name: α-D-glucopyranose, Phase II
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
• Title of publication: Transformable H-bonds and conformation in compressed glucose
• Authors of publication: Patyk, Ewa; Katrusiak, Andrzej
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1991
• a: 9.694 ± 0.0019 Å
• b: 14.931 ± 0.003 Å
• c: 4.2234 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 611.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 6200000 kPa
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No