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Information card for entry 7051609
Preview
| Coordinates | 7051609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H8 N6 |
|---|---|
| Calculated formula | C20 H8 N6 |
| SMILES | c12ccccc1c1ccccc21.N#Cc1c(C#N)nc(c(C#N)n1)C#N |
| Title of publication | Unusual structural effects of intermolecular π-bonding in the tetracyanopyrazine (ion-radical) dimer |
| Authors of publication | Rosokha, Sergiy V.; Lu, Jianjiang; Han, Bing; Kochi, Jay K. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2009 |
| Journal volume | 33 |
| Journal issue | 3 |
| Pages of publication | 545 |
| a | 8.6134 ± 0.0004 Å |
| b | 6.9065 ± 0.0003 Å |
| c | 13.2991 ± 0.0006 Å |
| α | 90° |
| β | 90.268 ± 0.001° |
| γ | 90° |
| Cell volume | 791.13 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180070 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/16. |
7051609.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051609.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051609.cif |
| 31986 | 2012-01-04 | cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0 |
7051609.cif |
| 1161 | 2010-05-08 | cif/7/ Adding data from New-J-Chem-2009/. |
7051609.cif |
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Users of the data should acknowledge the original authors of the
structural data.