Information card for entry 4122294

Structure parameters

• Formula: C108 H102 F36 N18 P6
• Calculated formula: C108 H102 F36 N18 P6
• SMILES: c12c3cc[n+](cc3)Cc3ccc(cc3)C[n+]3ccc(cc3)c3cc4c5cc[n+](Cc6ccc(C[n+]7ccc(c(c2)cc(c1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c(c4)c3)cc7)cc6)cc5.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.c1cc2c3ccccc3c3c(cccc3)c2cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: ExCage
• Authors of publication: Dale, Edward J.; Vermeulen, Nicolaas A.; Thomas, Andy A.; Barnes, Jonathan C.; Juríček, Michal; Blackburn, Anthea K.; Strutt, Nathan L.; Sarjeant, Amy A.; Stern, Charlotte L.; Denmark, Scott E.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 30
• Pages of publication: 10669
• a: 30.6242 ± 0.0005 Å
• b: 30.6242 ± 0.0005 Å
• c: 20.9672 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17029.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No