Information card for entry 7101233

Structure parameters

• Formula: C108 H190 Ag2 B2 F8 O57 S4
• Calculated formula: C108 H190 Ag2 B2 F8 O57 S4
• SMILES: [O](=C(C)CC)[Ag]1[S]2C[C@H]3O[C@@H]4O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@H]7O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%10[C@H](OC)[C@@H](OC)[C@@H](O[C@H]3[C@H](OC)[C@H]4OC)O[C@@H]%10C2)O[C@@H]9COC)O[C@@H]8C[S]1C[C@H]6O7)O[C@@H]5COC.O.O.[B](F)(F)(F)[F-]
• Title of publication: Sulfur-capped cyclodextrins: a new class of cavitands with extroverted as well as introverted donor functionalities
• Authors of publication: D.Matt; D.Armspach; F.Balegroune; B.Bemmerad; P.Clair; L.Toupec
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 25
• a: 16.4968 ± 0.0002 Å
• b: 15.7557 ± 0.0002 Å
• c: 27.3215 ± 0.0004 Å
• α: 90°
• β: 102.994 ± 0.001°
• γ: 90°
• Cell volume: 6919.53 ± 0.16 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No