Information card for entry 1502950

Structure parameters

• Formula: C85 H112 Cl3 F12 N5 O21 P2
• Calculated formula: C85 H112 Cl3 F12 N5 O21 P2
• SMILES: ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3c(c4cc5OCCOCCOCCOCCOc6cc7c(c8cc(OCCOCCOCCOCC1)c1OCCOCCOCCOCCOc2cc3c(c4cc5OCCOCCOCCOCCOc6cc7c(c8c1)C)C)C)C.[n+]1(ccc(cc1)/C=C/c1cc[n+](cc1)C)C.C(#N)C.C(#N)C.CC#N.O
• 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: 10.5785 ± 0.0015 Å
• b: 12.5308 ± 0.0017 Å
• c: 20.433 ± 0.004 Å
• α: 97.683 ± 0.011°
• β: 97.63 ± 0.011°
• γ: 111.007 ± 0.007°
• Cell volume: 2457.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2157
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No