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Information card for entry 7051607
Preview
| Coordinates | 7051607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H52 K N6 O8 |
|---|---|
| Calculated formula | C36 H52 K N6 O8 |
| 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 | 9.743 ± 0.003 Å |
| b | 10.035 ± 0.003 Å |
| c | 11.123 ± 0.003 Å |
| α | 81.707 ± 0.005° |
| β | 69.085 ± 0.005° |
| γ | 73.712 ± 0.005° |
| Cell volume | 973.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0745 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7051607.cif |
| 180070 | 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. |
7051607.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051607.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051607.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 |
7051607.cif |
| 1161 | 2010-05-08 | cif/7/ Adding data from New-J-Chem-2009/. |
7051607.cif |
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Users of the data should acknowledge the original authors of the
structural data.