Information card for entry 4027708

Structure parameters

• Formula: C36 H32 F40 N2 O8
• Calculated formula: C36 H32 F40 N2 O8
• 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.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.[NH+]12CCN(CC1)CC2
• 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: Albrecht Berkessel; Sonja S. Vormittag; Nils E. Schlörer; Jörg-M. Neudörfl
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10145 - 10157
• a: 10.208 ± 0.0006 Å
• b: 15.1118 ± 0.001 Å
• c: 32.159 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4960.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No