Information card for entry 4028705

Structure parameters

• Common name: 1,2-bis[(3-benzyl)imidazo-pyridinium]ethane bromide
• Chemical name: 2,2'-(ethane-1,2-diyl)bis(4-benzyl-3H-imidazo[4,5-b]pyridin-4-ium) bromide
• Formula: C29 H27 Br2 Cl3 N6
• Calculated formula: C29 H27 Br2 Cl3 N6
• SMILES: [Br-].[Br-].n1(Cc2ccccc2)cccc2[nH+]c(nc12)CCc1[nH]c2c(n1)[n+](ccc2)Cc1ccccc1.C(Cl)(Cl)Cl
• 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: 9.925 ± 0.0012 Å
• b: 12.232 ± 0.0012 Å
• c: 25.401 ± 0.0012 Å
• α: 90°
• β: 97.864 ± 0.001°
• γ: 90°
• Cell volume: 3054.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1652
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No