Information card for entry 4122299

Structure parameters

• Formula: C53 H40 F6 N2 O6 W
• Calculated formula: C53 H40 F6 N2 O6 W
• Title of publication: (19)F NMR fingerprints: identification of neutral organic compounds in a molecular container.
• Authors of publication: Zhao, Yanchuan; Markopoulos, Georgios; Swager, Timothy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 30
• Pages of publication: 10683 - 10690
• a: 21.0206 ± 0.0005 Å
• b: 16.0491 ± 0.0004 Å
• c: 14.6836 ± 0.0004 Å
• α: 90°
• β: 120.792 ± 0.001°
• γ: 90°
• Cell volume: 4255.37 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0147
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No