Information card for entry 7118203

Structure parameters

• Formula: C96 H110 F12 N8 O18 P2
• Calculated formula: C96 H110 F12 N8 O18 P2
• SMILES: c12c(cccc2)C2(c3c4C1(C)c1c2cc2OCCOCCOCCOc5c(OCCOCCOCCOc2c1)cc1C2(c6cc7OCCOCCOCCOc(c(OCCOCCOCCOc7cc6C(c6c2cccc6)(C)c1c5)c3)c4)C)C.[P](F)(F)(F)(F)(F)[F-].[nH+]1ccc(c2ccncc2)cc1.N#CC.N#CC.O.[P](F)(F)(F)(F)(F)[F-].[nH+]1ccc(c2ccncc2)cc1.N#CC.N#CC.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: 12.01 ± 0.002 Å
• b: 13.437 ± 0.003 Å
• c: 16.32 ± 0.003 Å
• α: 106.161 ± 0.003°
• β: 102.667 ± 0.003°
• γ: 98.007 ± 0.001°
• Cell volume: 2411 ± 0.8 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: 0.0853
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No