Information card for entry 7118206

Structure parameters

• Formula: C92 H104 F12 N2 O20 P2
• Calculated formula: C92 H104 F12 N2 O20 P2
• SMILES: c12c(C3(c4c5C1(c1c3cc3OCCOCCOCCOc6c(OCCOCCOCCOc3c1)cc1C3(c7c(cccc7)C(c1c6)(c1c3cc3OCCOCCOCCOc(c(OCCOCCOCCOc3c1)c4)c5)C)C)C)C)cccc2.[P](F)(F)(F)(F)(F)[F-].O(c1ccc(c2cc[nH+]cc2)cc1)C.O.[P](F)(F)(F)(F)(F)[F-].[nH+]1ccc(cc1)c1ccc(OC)cc1.O
• Title of publication: Acid/base controllable complexation of a triptycene-derived macrotricyclic host and protonated 4,4'-bipyridinium/pyridinium salts.
• Authors of publication: Han, Ying; Meng, Zheng; Chen, Chuan-Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 590 - 593
• a: 12.778 ± 0.012 Å
• b: 12.983 ± 0.014 Å
• c: 14.022 ± 0.014 Å
• α: 108.815 ± 0.019°
• β: 93.025 ± 0.012°
• γ: 100.752 ± 0.011°
• Cell volume: 2147 ± 4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1081
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2632
• Weighted residual factors for all reflections included in the refinement: 0.2738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.525
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No