Information card for entry 7051618

Structure parameters

• Formula: C8 H14 O8 S2
• Calculated formula: C8 H14 O8 S2
• SMILES: CS(=O)(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(=O)(=O)C
• Title of publication: A low molecular weight hydro and organogelator derived from an isohexide and sol‒gel transcription of the alcogel
• Authors of publication: Craythorne, Steven J.; Pollock, Ciara L.; Blake, Alexander J.; Nieuwenhuyzen, Mark; Marr, Andrew C.; Marr, Patricia C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 479
• a: 5.4647 ± 0.0008 Å
• b: 11.1834 ± 0.0017 Å
• c: 20.479 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1251.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No