Information card for entry 4029443

Structure parameters

• Formula: C15 H11 F20 O4.5
• Calculated formula: C15 H11 F20 O4.5
• SMILES: FC(F)(F)C(F)(F)C(O)(C(F)(F)C(F)(F)F)[C@@H]1OC(O[C@H]1C(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)(C)C.O
• Title of publication: TEFDDOLs (α,α,α',α'-tetrakis(perfluoroaryl/alkyl)-2,2'-dimethyl-1,3-dioxolane-4,5-dimethanols): highly fluorinated chiral H-bond donors and Brønsted acids with distinct H-bonding patterns and supramolecular architectures.
• Authors of publication: Berkessel, Albrecht; Vormittag, Sonja S.; Schlörer, Nils E; Neudörfl, Jörg-M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2012
• Journal volume: 77
• Journal issue: 22
• Pages of publication: 10145 - 10157
• a: 8.1163 ± 0.0004 Å
• b: 21.2609 ± 0.001 Å
• c: 12.7665 ± 0.0003 Å
• α: 90°
• β: 102.562 ± 0.003°
• γ: 90°
• Cell volume: 2150.25 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.051
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4027696
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No