Information card for entry 7111081

Structure parameters

• Formula: C108 H42 Cl18 O14
• Calculated formula: C108 H42 Cl18 O14
• SMILES: C123C45c6c7c8c1c1c9c2c2c%10c4c4c6c6c%11c7c7c8c8c1c1c%12c9c9c2c2c%10c%10c4c4c6c6c%11c%11c7c7c8c8c1c1c%12c%12c9c9c2c2c%10c4c4c6c6c%11c%10c7c8c7c1c1c%12c9c8c2c4c2c6C4%10C7(c1c82)C4(C(=O)OCc1cc2c(OCCOCCOc4c(ccc(COC(=O)C35C(=O)OCC)c4)OCCOCCO2)cc1)C(=O)OCC.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: First tether-directed regioselective bis-functionalisation of C70: effects of cation complexation on the redox properties of diastereoisomeric fullerene crown ether conjugates
• Authors of publication: van Eis, Maurice J.; Seiler, Paul; Diederich, François; Alvarado, Robert J.; Echegoyen, Luis
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 1859
• a: 14.395 ± 0.004 Å
• b: 33.405 ± 0.009 Å
• c: 19.277 ± 0.006 Å
• α: 90°
• β: 108.67 ± 0.02°
• γ: 90°
• Cell volume: 8782 ± 4 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No