Information card for entry 1502951

Structure parameters

• Formula: C86 H108 F12 N4 O20 P2
• Calculated formula: C86 H108 F12 N4 O20 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2c3OCCOCCOCCOCCOc4cc5c(c6c(c(c5cc4OCCOCCOCCOCC1)C)cc1OCCOCCOCCOCCOc4cc5c(c(c(c(c5cc4OCCOCCOCCOCCOc1c6)C)c3)c2)C)C.[n+]1(ccc(cc1)c1ccc(c2cc[n+](cc2)C)cc1)C.N#CC.N#CC
• Title of publication: Novel anthracene-based cylindrical macrotricyclic polyether: powerful host for bispyridinium dications.
• Authors of publication: Su, Yong-Sheng; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1888 - 1891
• a: 11.732 ± 0.002 Å
• b: 12.02 ± 0.002 Å
• c: 18.224 ± 0.003 Å
• α: 79.289 ± 0.005°
• β: 85.127 ± 0.006°
• γ: 88.981 ± 0.006°
• Cell volume: 2516 ± 0.7 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: 0.0992
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No