Information card for entry 4028118

Structure parameters

• Formula: C130 H141 F28 N7 O20 P4
• Calculated formula: C130 H141 F28 N7 O20 P4
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].Fc1ccc(C[n+]2ccc(c3cc[n+](Cc4ccc(F)cc4)cc3)cc2)cc1.Fc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(F)cc1.O1c2c3OCCOCCOCCOCCOc4c(OCCOCCOCCOCC1)cc1c(c4)C4(c5cc6OCCOCCOCCOCCOc7cc8C9(c(c3)c(c2)C(c2c9cccc2)(C)c8cc7OCCOCCOCCOCCOc6cc5C1(c1c4cccc1)C)C)C.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: 14.804 ± 0.003 Å
• b: 17.814 ± 0.004 Å
• c: 25.418 ± 0.005 Å
• α: 76.22 ± 0.03°
• β: 78.43 ± 0.03°
• γ: 80.62 ± 0.03°
• Cell volume: 6331 ± 3 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: 0.1152
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No