Information card for entry 1550925

Structure parameters

• Chemical name: cage-pf6
• Formula: C86 H72 F36 N16 P6
• Calculated formula: C86 H72 F36 N16 P6
• SMILES: n1c2nc3nc1c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)c1nc(nc(n1)c1ccc(C[n+]4ccc(c5cc[n+](Cc6ccc3cc6)cc5)cc4)cc1)c1ccc(C[n+]3ccc(c4cc[n+](Cc5ccc2cc5)cc4)cc3)cc1.[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-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC
• Title of publication: Guest recognition enhanced by lateral interactions
• Authors of publication: Jiao, Tianyu; Cai, Kang; Liu, Zhichang; Wu, Guangcheng; Shen, Libo; Cheng, Chuyang; Feng, Yuanning; Stern, Charlotte L.; Stoddart, J. Fraser; Li, Hao
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.902 ± 0.0014 Å
• b: 19.595 ± 0.002 Å
• c: 25.262 ± 0.002 Å
• α: 83.509 ± 0.008°
• β: 84.344 ± 0.008°
• γ: 85.297 ± 0.008°
• Cell volume: 6786.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2601
• Residual factor for significantly intense reflections: 0.2253
• Weighted residual factors for significantly intense reflections: 0.5065
• Weighted residual factors for all reflections included in the refinement: 0.5309
• Goodness-of-fit parameter for all reflections included in the refinement: 2.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No