Information card for entry 1549000

Structure parameters

• Formula: C9 H12 O4 S2
• Calculated formula: C9 H12 O4 S2
• SMILES: S=C1SC[C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2O1)(C)C
• Title of publication: Polymers from sugars and CS2: synthesis and ring-opening polymerisation of sulfur-containing monomers derived from 2-deoxy-d-ribose and d-xylose
• Authors of publication: López-Vidal, Eva M.; Gregory, Georgina L.; Kociok-Köhn, Gabriele; Buchard, Antoine
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 1577
• a: 7.5406 ± 0.0002 Å
• b: 7.8875 ± 0.0003 Å
• c: 8.9868 ± 0.0003 Å
• α: 90°
• β: 95.198 ± 0.003°
• γ: 90°
• Cell volume: 532.31 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No