Information card for entry 7227823

Structure parameters

• 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 ų
• 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