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Information card for entry 2019402
Preview
| Coordinates | 2019402.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1'-(Ethane-1,2-diyl)dipyridinium bis(perchlorate) |
|---|---|
| Formula | C12 H14 Cl2 N2 O8 |
| Calculated formula | C12 H14 Cl2 N2 O8 |
| SMILES | C([n+]1ccccc1)C[n+]1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Hirshfeld surface analysis of the 1,1'-(ethane-1,2-diyl)dipyridinium dication in two new salts: perchlorate and peroxodisulfate |
| Authors of publication | Gholizadeh, Mostafa; Pourayoubi, Mehrdad; Farimaneh, Masoumeh; Tarahhomi, Atekeh; Dušek, Michal; Eigner, Václav |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 230 - 235 |
| a | 6.0687 ± 0.0003 Å |
| b | 6.7263 ± 0.0004 Å |
| c | 9.8005 ± 0.0003 Å |
| α | 97.858 ± 0.004° |
| β | 95.503 ± 0.004° |
| γ | 100.655 ± 0.004° |
| Cell volume | 386.44 ± 0.03 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.79 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019402.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019402.cif |
| 104766 | 2014-03-11 | cif/ hkl/ Adding structures of 2019402, 2019403 via cif-deposit CGI script. |
2019402.cif |
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Users of the data should acknowledge the original authors of the
structural data.