Information card for entry 4122298

Structure parameters

• Formula: C50 H29 F11 N2 O4 W
• Calculated formula: C50 H29 F11 N2 O4 W
• SMILES: [W]123(Oc4c5cc(cc4Cc4c(O1)c(ccc4)Cc1c(O2)c(cc(c1)c1c(c(c(c(c1F)F)F)F)F)Cc1c(O3)c(ccc1)C5)c1c(c(c(c(c1F)F)F)F)F)(=Nc1c(cc(cc1C)F)C)[N]#CC
• 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: 19.005 ± 0.003 Å
• b: 24.244 ± 0.003 Å
• c: 9.1234 ± 0.0012 Å
• α: 90°
• β: 96.525 ± 0.003°
• γ: 90°
• Cell volume: 4176.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No