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Information card for entry 4028705
Preview
Coordinates | 4028705.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1,2-bis[(3-benzyl)imidazo-pyridinium]ethane bromide |
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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 Å3 |
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 |
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