Information card for entry 1568192

Structure parameters

• Formula: C7 H10 O2 S2
• Calculated formula: C7 H10 O2 S2
• SMILES: S=C1SC[C@H]2OCCC[C@@H]2O1
• Title of publication: Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties
• Authors of publication: Hardy, Craig; Kociok-Köhn, Gabriele; Buchard, Antoine
• Journal of publication: Polymer Chemistry
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 623 - 632
• a: 6.33251 ± 0.00011 Å
• b: 7.69444 ± 0.00017 Å
• c: 8.95591 ± 0.00016 Å
• α: 90°
• β: 96.8866 ± 0.0017°
• γ: 90°
• Cell volume: 433.229 ± 0.015 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0281
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No