Information card for entry 4122297

Structure parameters

• Formula: C58 H42 F6 N2 O4 W
• Calculated formula: C58 H42 F6 N2 O4 W
• SMILES: [W]123(Oc4c5cc(cc4Cc4c(O1)c(ccc4)Cc1c(O2)c(cc(c1)c1ccccc1C(F)(F)F)Cc1c(O3)c(ccc1)C5)c1ccccc1C(F)(F)F)([N]#Cc1ccccc1)=Nc1c(cc(cc1C)C)C
• 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: 19.4173 ± 0.0017 Å
• b: 17.2079 ± 0.0015 Å
• c: 13.992 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4675.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0165
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No