Information card for entry 4028703

Structure parameters

• Common name: 1,2-bis[(4-benzyl)imidazo-pyridinium]ethane triflate
• Chemical name: 2,2'-(ethane-1,2-diyl)bis(4-benzyl-3H-imidazo[4,5-c]pyridin-4-ium) triflate
• Formula: C30 H30 F6 N6 O8 S2
• Calculated formula: C30 H30 F6 N6 O8 S2
• SMILES: C(c1[nH]c2c[n+](ccc2n1)Cc1ccccc1)Cc1[nH]c2c[n+](ccc2n1)Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.O.FC(F)(F)S(=O)(=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: 11.281 ± 0.002 Å
• b: 8.8295 ± 0.0018 Å
• c: 17.148 ± 0.003 Å
• α: 90°
• β: 95.77 ± 0.03°
• γ: 90°
• Cell volume: 1699.4 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.203
• Residual factor for significantly intense reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No