Information card for entry 7114665

Structure parameters

• Formula: C90 H103 F12 N3 O16 P2
• Calculated formula: C90 H103 F12 N3 O16 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)cc1c(c2)C2(c3c(C1(C)c1c2cc2OCCOCCOCCOc4ccccc4OCCOCCOCCOc2c1)cccc3)C.N#CC.[NH2+](Cc1ccccc1)Cc1c2ccccc2c(c2ccccc12)C[NH2+]Cc1ccccc1
• Title of publication: Formation of a 'pseudosuitane'-type complex between a triptycene-derived bis(crown ether) host and 1,1'-(anthracene-9,10-diyl)bis(N-benzylmethanaminium): a new method for the synthesis of linear polyrotaxanes
• Authors of publication: Fei Zeng; Zheng Meng; Ying Han; Chuan-Feng Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7611
• a: 12.115 ± 0.004 Å
• b: 34.605 ± 0.011 Å
• c: 20.873 ± 0.007 Å
• α: 90°
• β: 100.404 ± 0.004°
• γ: 90°
• Cell volume: 8607 ± 5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1736
• Residual factor for significantly intense reflections: 0.1404
• Weighted residual factors for significantly intense reflections: 0.2804
• Weighted residual factors for all reflections included in the refinement: 0.2996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No