Information card for entry 4036230

Structure parameters

• Formula: C114 H134 F12 N2 O26 P2
• Calculated formula: C114 H134 F12 N2 O26 P2
• SMILES: COc1cc2Cc3cc(OC)c(cc3OC)Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc6OCCOCCOCCOCCOc7cc8Cc9cc(OC)c(cc9OC)Cc9cc(OC)c(cc9OC)Cc9cc(OC)c(Cc%10cc(OC)c(Cc7cc8OCCOCCOCCOCCOc5cc6Cc1cc2OC)cc%10OC)cc9OC)cc4OC)cc3OC.[F-][P](F)(F)(F)(F)F.C[n+]1ccc(cc1)c1cc[n+](C)cc1.[F-][P](F)(F)(F)(F)F
• Title of publication: Selectivity and Cooperativity in the Binding of Multiple Guests to a Pillar[5]arene-Crown Ether Fused Tricyclic Host.
• Authors of publication: Hu, Wei-Bo; Xie, Chang-Dong; Hu, Wen-Jing; Zhao, Xiao-Li; Liu, Yahu A.; Huo, Ji-Chuan; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 7994 - 8000
• a: 12.6946 ± 0.0008 Å
• b: 30.8143 ± 0.0019 Å
• c: 18.2906 ± 0.0011 Å
• α: 90°
• β: 93.275 ± 0.002°
• γ: 90°
• Cell volume: 7143.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1489
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2943
• Weighted residual factors for all reflections included in the refinement: 0.3235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No