Information card for entry 4022878

Structure parameters

• Formula: C90.5 H105.75 F12 N7.25 O17 P2
• Calculated formula: C90.5 H105.75 F12 N7.25 O17 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3C4(c5c6C(c3cc2OCCOCCOCCOc2c(OCCOCCOCC1)cc1C3(c7c(C(c1c2)(c1c3cc2OCCOCCOCCOc(c(OCCOCCOCCOc2c1)c6)c5)C)cccc7)C)(c1c4cccc1)C)C.[n+]12ccccc1c1[n+](cccc1)CC2.N#CC.N#CC.CC#N.O.N#CC.N#CC
• Title of publication: Complexation of Triptycene-Based Cylindrical Macrotricyclic Polyether toward Diquaternary Salts: Ion-Controlled Binding and Release of the Guests
• Authors of publication: Tao Han; Qian-Shou Zong; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3108 - 3111
• a: 20.275 ± 0.001 Å
• b: 19.9664 ± 0.0008 Å
• c: 24.5479 ± 0.001 Å
• α: 90°
• β: 114.013 ± 0.001°
• γ: 90°
• Cell volume: 9077.4 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No