Information card for entry 1568079

Structure parameters

• Formula: C68 H36 F16 N4 S8
• Calculated formula: C68 H36 F16 N4 S8
• SMILES: S1c2c(c(c(c(c2F)F)Sc2ccc(Sc3c(c(c(Sc4ccc(cc4)Sc4c(c(c(Sc5ccc(Sc6c(c(c(Sc7ccc1cc7)c(c6F)F)F)F)cc5)c(c4F)F)F)F)c(c3F)F)F)F)cc2)F)F.c1ccccn1.c1cnccc1.c1ccccn1.c1ccccn1
• Title of publication: Catalysis enabled synthesis, structures, and reactivities of fluorinated S₈-corona[<i>n</i>]arenes (<i>n</i> = 8-12).
• Authors of publication: Turley, Andrew T.; Hanson-Heine, Magnus W D; Argent, Stephen P.; Hu, Yaoyang; Jones, Thomas A.; Fay, Michael; Woodward, Simon
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 70 - 77
• a: 5.89701 ± 0.00012 Å
• b: 32.2682 ± 0.0003 Å
• c: 16.4767 ± 0.0003 Å
• α: 90°
• β: 95.0947 ± 0.0016°
• γ: 90°
• Cell volume: 3122.9 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No