Information card for entry 4132867

Structure parameters

• Formula: C60 H75 F6 N9 O12 S3
• Calculated formula: C60 H75 F6 N9 O12 S3
• SMILES: c1(cc(cc(c1)c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].C(=[NH2+])(N)N.Fc1c(F)c(F)c(F)c(F)c1F.O=C1C=C(CC(C1)(C)C)C.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O=C1C=C(CC(C1)(C)C)C.O=C1C=C(CC(C1)(C)C)C
• Title of publication: Guest Exchange through Facilitated Transport in a Seemingly Impenetrable Hydrogen-Bonded Framework.
• Authors of publication: Li, Yuantao; Handke, Marcel; Chen, Yu-Sheng; Shtukenberg, Alexander G.; Hu, Chunhua T.; Ward, Michael D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 12915 - 12921
• a: 24.1573 ± 0.0019 Å
• b: 24.1573 ± 0.0019 Å
• c: 7.3306 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3704.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No