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Information card for entry 2020388
Preview
| Coordinates | 2020388.cif |
|---|---|
| Structure factors | 2020388.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1'-(Ethylene-1,2-diyl)dipyridinium dichloride dihydrate |
|---|---|
| Formula | C12 H18 Cl2 N2 O2 |
| Calculated formula | C12 H18 Cl2 N2 O2 |
| SMILES | C([n+]1ccccc1)C[n+]1ccccc1.[Cl-].O.[Cl-].O |
| Title of publication | Reaction-path calculations and crystal structures of 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide |
| Authors of publication | Rukiah, Mwaffak; Al-Ktaifani, Mahmoud M.; Sabra, Mohammad K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| a | 5.3844 ± 0.0005 Å |
| b | 7.3682 ± 0.0007 Å |
| c | 9.7405 ± 0.0009 Å |
| α | 104.395 ± 0.001° |
| β | 102.234 ± 0.001° |
| γ | 97.2263 ± 0.0008° |
| Cell volume | 359.25 ± 0.06 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Goodness-of-fit parameter for all reflections | 1.2 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020388.cif 2020388.hkl |
| 181873 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020388.cif 2020388.hkl |
| 174508 | 2016-01-16 | cif/ hkl/ Adding structures of 2020388, 2020389 via cif-deposit CGI script. |
2020388.cif 2020388.hkl |
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Users of the data should acknowledge the original authors of the
structural data.