Information card for entry 1502548

Structure parameters

• Formula: C108 H84 F30 N4 O20 P5
• Calculated formula: C108 H84 F29.3333 N4 O20 P5
• SMILES: [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-].O1c2cc3c4C5(c6c(C3(c3c5cccc3)C)cc3OCCOCCOCCOCCOc5c(OCCOCCOCCOCCOc3c6)cc3c(C6(c7c(C3(c3c6cccc3)C)cc(OCCOCCOCCOCCOc2c4)c(OCCOCCOCCOCC1)c7)C)c5)C.[n+]1(CCC)ccc(cc1)c1cc[n+](cc1)CCC.[n+]1(CCC)ccc(c2cc[n+](cc2)CCC)cc1
• Title of publication: Formation of 1:2 host-guest complexes based on triptycene-derived macrotricycle and paraquat derivatives: anion-π interactions between PF6(-) and bipyridinium rings in the solid state.
• Authors of publication: Guo, Jia-Bin; Han, Ying; Cao, Jing; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5688 - 5691
• a: 14.087 ± 0.003 Å
• b: 24.772 ± 0.005 Å
• c: 26.889 ± 0.005 Å
• α: 98.87 ± 0.03°
• β: 96.79 ± 0.03°
• γ: 92.84 ± 0.03°
• Cell volume: 9184 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2659
• Residual factor for significantly intense reflections: 0.2277
• Weighted residual factors for significantly intense reflections: 0.5147
• Weighted residual factors for all reflections included in the refinement: 0.5319
• Goodness-of-fit parameter for all reflections included in the refinement: 2.602
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No