Information card for entry 2101291

Structure parameters

• 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: An extension of the <i>GROMOS</i> force field for carbohydrates, resulting in improvement of the crystal structure determination of α-<small>D</small>-galactose
• Authors of publication: Kouwijzer, M. L. C. E.; van Eijck, B. P.; Kooijman, H.; Kroon, J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 2
• Pages of publication: 209 - 220
• a: 5.8999 ± 0.0008 Å
• b: 7.8433 ± 0.0012 Å
• c: 15.685 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 725.8 ± 0.2 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.1649
• Weighted residual factors for significantly intense reflections: 0.1634
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No