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Information card for entry 4028704
Preview
| Coordinates | 4028704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| 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. |
4028704.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. |
4028704.cif |
| 94942 | 2014-01-28 | cif/ Adding structures of 4028704 via cif-deposit CGI script. |
4028704.cif |
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Users of the data should acknowledge the original authors of the
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