Information card for entry 7115554

Structure parameters

• Formula: C87 H88 F12 N4 O18 P2
• Calculated formula: C87 H88 F12 N4 O18 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2c3cccc(OCCOCCOCCOCCOc4c5cc(OCCOCCOCCOCC1)c(c4)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C5)c3ccc2.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.N#CCCCCC#N
• Title of publication: A pillar[5]arene and crown ether fused bicyclic host: synthesis, guest discrimination and simultaneous binding of two guests with different shapes, sizes and electronic constitutions
• Authors of publication: Wei-Bo Hu; Hong-Mei Yang; Wen-Jing Hu; Ming-Liang Ma; Xiao-Li Zhao; Xian-Qiang Mi; Yahu A. Liu; Jiu-Sheng Li; Biao Jiang; Ke Wen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10460
• a: 14.3256 ± 0.0014 Å
• b: 36.543 ± 0.003 Å
• c: 19.3027 ± 0.0018 Å
• α: 90°
• β: 108.61 ± 0.004°
• γ: 90°
• Cell volume: 9576.6 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2699
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.2875
• Weighted residual factors for all reflections included in the refinement: 0.3624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No