Information card for entry 7155316

Structure parameters

• Formula: C126 H80 F12 N10 O8 P2
• Calculated formula: C126 H80 F12 N10 O8 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3c(cc2)C2c4c(C3c3c2ccc(Oc2nc5nc(Oc6cc7c(cc6)C6c8c(C7c7c6ccc(Oc6nc9nc1ccc9cc6)c7)cccc8)ccc5cc2)c3)cccc4.O1c2ccc3c(c2)C2c4ccccc4C3c3c2cc(Oc2nc4nc(Oc5ccc6c(c5)C5c7ccccc7C6c6ccc(Oc7nc8nc1ccc8cc7)cc56)ccc4cc2)cc3.[n+]1(C)ccc(cc1)/C=C/c1cc[n+](cc1)C
• 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: 25.813 ± 0.005 Å
• b: 19.94 ± 0.004 Å
• c: 27.557 ± 0.006 Å
• α: 90°
• β: 101.78 ± 0.03°
• γ: 90°
• Cell volume: 13885 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1595
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.3004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No