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Information card for entry 7051608
Preview
| Coordinates | 7051608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H4 N6 S4 |
|---|---|
| Calculated formula | C14 H4 N6 S4 |
| SMILES | C1=CSC(S1)=C1SC=CS1.C(#N)c1nc(c(C#N)nc1C#N)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 | 6.0656 ± 0.0008 Å |
| b | 7.8452 ± 0.0011 Å |
| c | 8.6868 ± 0.0012 Å |
| α | 86.475 ± 0.002° |
| β | 75.29 ± 0.002° |
| γ | 75.507 ± 0.002° |
| Cell volume | 387.1 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| 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. |
7051608.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051608.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051608.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 |
7051608.cif |
| 1161 | 2010-05-08 | cif/7/ Adding data from New-J-Chem-2009/. |
7051608.cif |
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Users of the data should acknowledge the original authors of the
structural data.