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Information card for entry 7227823
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7227823.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H2 Cl2 K N2 O3 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7227823.html
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Users of the data should acknowledge the original authors of the
structural data.