Information card for entry 4028704

Structure parameters

• Common name: [2]pseudorotaxane: 1,2-bis[(4-benzyl)imidazo-pyridinium]ethane DB24C8 triflate
• Chemical name: [2]pseudorotaxane
• Formula: C56 H60 F12 N6 O20 S4
• Calculated formula: C56 H60 F12 N6 O20 S4
• SMILES: C(c1[nH]c2c[n+](ccc2[nH+]1)Cc1ccccc1)Cc1[nH]c2c[n+](ccc2[nH+]1)Cc1ccccc1.FC(F)(F)S(=O)(=O)[O-].O1CCOCCOCCOc2c(OCCOCCOCCOc3c1cccc3)cccc2.[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Complexation of Imidazopyridine-Based Cations with a 24-Crown-8 Ether Host: [2]Pseudorotaxane and Partially Threaded Structures
• Authors of publication: Surisadai I. Moreno-Olivares; Ruy Cervantes; Jorge Tiburcio
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10724 - 10731
• a: 12.368 ± 0.003 Å
• b: 10.385 ± 0.002 Å
• c: 25.353 ± 0.005 Å
• α: 90°
• β: 90.87 ± 0.03°
• γ: 90°
• Cell volume: 3256 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1949
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.2417
• Weighted residual factors for all reflections included in the refinement: 0.2958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No