Information card for entry 1552077

Structure parameters

• Formula: C48 H64 F6 N6 O10 Pd2 S2
• Calculated formula: C48 H64 F6 N6 O10 Pd2 S2
• SMILES: C1c2ccc(cc2)c2ccc(C[N]3(CC[N]4(CC[N](Cc5ccc(cc5)c5ccc(C[N]6(CC[N]7(CC[N]1(C)[Pd]67OC(=O)C)C)C)cc5)(C)[Pd]34OC(=O)C)C)C)cc2.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Sponge-like molecular cage for purification of fullerenes
• Authors of publication: Cristina Garcia-Simon; Marc Garcia-Borras; Laura Gomez; Teodor Parella; Silvia Osuna; Jordi Juanhuix; Inhar Imaz; Daniel Maspoch; Miquel Costas; Xavi Ribas
• Journal of publication: Nature Communications
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 5557
• a: 18.868 ± 0.007 Å
• b: 14.993 ± 0.006 Å
• c: 23.283 ± 0.009 Å
• α: 90°
• β: 107.387 ± 0.006°
• γ: 90°
• Cell volume: 6286 ± 4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1522
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No