Information card for entry 2101292

Structure parameters

• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• SMILES: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• 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: 6.5949 ± 0.0011 Å
• b: 9.014 ± 0.002 Å
• c: 12.72 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 756.2 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1324
• Weighted residual factors for significantly intense reflections: 0.1286
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No