Information card for entry 7155317

Structure parameters

• Formula: C128 H82 F12 N10 O8 P2
• Calculated formula: C128 H82 F12 N10 O8 P2
• SMILES: c12ccc3ccc(nc3n1)Oc1cc3c(cc1)C1c4c(C3c3c1ccc(Oc1nc5nc(Oc6cc7c(cc6)C6c8c(C7c7cc(O2)ccc67)cccc8)ccc5cc1)c3)cccc4.[P](F)(F)(F)(F)(F)[F-].[n+]1(C)ccc(cc1)/C=C/C=C/c1cc[n+](C)cc1.c12ccc3ccc(nc3n1)Oc1cc3c(cc1)C1c4c(C3c3c1ccc(Oc1nc5nc(Oc6cc7c(cc6)C6c8c(C7c7cc(O2)ccc67)cccc8)ccc5cc1)c3)cccc4.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Complexation between a triptycene-derived oxacalixarene and π-extended viologens: linker-length-dependent orientation of the macrocycles in pseudo[3]rotaxanes.
• Authors of publication: Wang, Han-Xiao; Hu, Shu-Zhen; Shi, Qiang; Chen, Chuan-Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 10481 - 10488
• a: 31.334 ± 0.004 Å
• b: 31.334 ± 0.004 Å
• c: 27.064 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23012 ± 5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.2751
• Weighted residual factors for all reflections included in the refinement: 0.2806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No