Information card for entry 7151297

Structure parameters

• Formula: C44 H48 O10 S2
• Calculated formula: C44 H48 O10 S2
• SMILES: S1c2c3C4=C5c6c(Sc7c5cc(cc7)COCCOCCOCCOCCOCCOCc5ccc1c4c5)ccc(OCCOCCOCCOc(cc2)c3)c6
• Title of publication: Bisthioxanthylidene biscrown ethers as potential stereodivergent chiral ligands
• Authors of publication: Geertsema, Edzard M.; Schoevaars, Anne Marie; Meetsma, Auke; Feringa, Ben L.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 22
• Pages of publication: 4101
• a: 20.617 ± 0.001 Å
• b: 9.336 ± 0.001 Å
• c: 20.742 ± 0.002 Å
• α: 90°
• β: 95.882 ± 0.006°
• γ: 90°
• Cell volume: 3971.4 ± 0.6 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.3048
• Weighted residual factors for all reflections included in the refinement: 0.3425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No