Information card for entry 1549002

Structure parameters

• Formula: C9 H12 O5 S
• Calculated formula: C9 H12 O5 S
• SMILES: S=C1OC[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: 6.0784 ± 0.0003 Å
• b: 9.833 ± 0.0004 Å
• c: 17.9994 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1075.8 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No