Information card for entry 2018701

Structure parameters

• Common name: Potassium 1-thio-β-D-glucoside monohydrade
• Chemical name: Poly[(μ~2~-aqua)(μ~4~-1-sulfido-β-D-glucoside)potassium]
• Formula: C6 H13 K O6 S
• Calculated formula: C6 H13 K O6 S
• SMILES: [K+].[S-][C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO.O
• Title of publication: The first crystal structure of an alkaline metal salt of thioglucose: potassium 1-thio-β-<small>D</small>-glucoside monohydrate
• Authors of publication: Yoshinari, Nobuto; Kitani, Naoki; Konno, Takumi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m363 - m366
• a: 6.8625 ± 0.0003 Å
• b: 10.0319 ± 0.0004 Å
• c: 14.1026 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 970.88 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes