Information card for entry 4027701

Structure parameters

• Formula: C80 H56 F40 N6 O8
• Calculated formula: C80 H56 F40 N6 O8
• SMILES: Fc1c(F)c(F)c(F)c(c1F)C(O)([C@@H]1OC(O[C@H]1C([O-])(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(F)c(c1F)C(O)([C@@H]1OC(O[C@H]1C(O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F.N12CCN(CC1)CC2.N12CCN(CC1)CC2.[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: 11.046 ± 0.0002 Å
• b: 19.7743 ± 0.0003 Å
• c: 18.3995 ± 0.0003 Å
• α: 90°
• β: 91.3656 ± 0.0007°
• γ: 90°
• Cell volume: 4017.8 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No