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Information card for entry 7051608
Preview
Coordinates | 7051608.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H4 N6 S4 |
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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.