Information card for entry 4028121

Structure parameters

• Formula: C112 H134 F24 N10 O20 P4
• Calculated formula: C112 H134 F24 N10 O20 P4
• SMILES: C1OCCOCCOc2c3OCCOCCOCCOCCOc4c(OCCOC1)cc1C5(c6cc7c(OCCOCCOCCOCCOc8cc9C%10(c(c3)c(c2)C(c9cc8OCCOCCOCCOCCO7)(c2c%10cccc2)C)C)cc6C(c1c4)(c1c5cccc1)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]12ccccc2c2[n+](CC1)cccc2.N#CC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]12ccccc2c2[n+](CC1)cccc2.N#CC.N#CC.N#CC
• Title of publication: Complexation of Triptycene-Derived Macrotricyclic Polyether with Paraquat Derivatives, Diquat, and a 2,7-Diazapyrenium Salt: Guest-Induced Conformational Changes of the Host
• Authors of publication: Ying Han; Jing Cao; Peng-Fei Li; Qian-Shou Zong; Jian-Min Zhao; Jia-Bin Guo; Jun-Feng Xiang; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3235 - 3242
• a: 13.4033 ± 0.0011 Å
• b: 15.6426 ± 0.0014 Å
• c: 17.7463 ± 0.0015 Å
• α: 66.405 ± 0.005°
• β: 87.465 ± 0.006°
• γ: 66.34 ± 0.005°
• Cell volume: 3092.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.077
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No