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Information card for entry 7227823
Preview
| Coordinates | 7227823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H2 Cl2 K N2 O3 |
|---|---|
| Calculated formula | C8 H2 Cl2 K N2 O3 |
| SMILES | [K+].O.[C]1([O-])C(=C(C(C(=C1Cl)Cl)=O)C#N)C#N |
| Title of publication | Spin pairing, electrostatic and dipolar interactions influence stacking of radical anions in alkali salts of 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (DDQ) |
| Authors of publication | Molčanov, Krešimir; Kojić-Prodić, Biserka |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 13 |
| Pages of publication | 1801 |
| a | 16.044 ± 0.005 Å |
| b | 16.044 ± 0.005 Å |
| c | 3.555 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 120 ± 0.005° |
| Cell volume | 792.5 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 157 |
| Hermann-Mauguin space group symbol | P 3 1 m |
| Hall space group symbol | P 3 -2 |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.165 |
| Weighted residual factors for all reflections included in the refinement | 0.1671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54179 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296814 (current) | 2024-12-10 | Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries. |
7227823.cif |
| 195028 | 2017-04-05 | cif/ Updating files of 7227819, 7227820, 7227821, 7227822, 7227823, 7227824 Original log message: Adding full bibliography for 7227819--7227824.cif. |
7227823.cif |
| 194114 | 2017-03-09 | cif/ Adding structures of 7227819, 7227820, 7227821, 7227822, 7227823, 7227824 via cif-deposit CGI script. |
7227823.cif |
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Users of the data should acknowledge the original authors of the
structural data.