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Information card for entry 4028705
Preview
| Coordinates | 4028705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028705.cif |
| 178466 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87. |
4028705.cif |
| 94944 | 2014-01-28 | cif/ Adding structures of 4028705 via cif-deposit CGI script. |
4028705.cif |
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Users of the data should acknowledge the original authors of the
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