Information card for entry 1507567

Structure parameters

• Formula: C55 H74 F6 N O10 P
• Calculated formula: C55 H74 F6 N O10 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O(C)c1cc2c(OC)cc1Cc1cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(C2)cc5OC)cc4OC)cc3OC)cc1OC.[NH2+](CC)CCCCCCCC
• Title of publication: Complexation between Pillar[5]arenes and a Secondary Ammonium Salt.
• Authors of publication: Han, Chengyou; Yu, Guocan; Zheng, Bo; Huang, Feihe
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1712 - 1715
• a: 12.8363 ± 0.0003 Å
• b: 19.8364 ± 0.0005 Å
• c: 21.0723 ± 0.0006 Å
• α: 90°
• β: 96.788 ± 0.003°
• γ: 90°
• Cell volume: 5327.9 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No