Information card for entry 4120559

Structure parameters

• Formula: C126.8 H144 F16.78 N45.92 O78.76 Pd6
• Calculated formula: C126.8 H144 F16.776 N45.92 O78.76 Pd6
• Title of publication: Recognition of polyfluorinated compounds through self-aggregation in a cavity.
• Authors of publication: Takezawa, Hiroki; Murase, Takashi; Resnati, Giuseppe; Metrangolo, Pierangelo; Fujita, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 5
• Pages of publication: 1786 - 1788
• a: 26.037 ± 0.002 Å
• b: 26.037 ± 0.002 Å
• c: 31.484 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21344 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No