Information card for entry 1518439

Structure parameters

• Common name: α-D-glucose, Phase I
• Chemical name: α-D-glucopyranose, Phase I
• 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: 10.05 ± 0.002 Å
• b: 14.807 ± 0.003 Å
• c: 4.4206 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 657.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 4000000 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: 0.0761
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No