Information card for entry 7224885

Structure parameters

• Common name: β-D-mannose
• Chemical name: β-D-mannopyranose
• 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: Giant strain geared to transformable H-bonded network in compressed β-d-mannose.
• Authors of publication: Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 11474 - 11479
• a: 4.5744 ± 0.0006 Å
• b: 8.386 ± 0.003 Å
• c: 17.212 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 660.3 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 2850000 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: 0.0975
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No