Information card for entry 7227819

Structure parameters

• Formula: C12 H12 Cl2 N2 Na O5
• Calculated formula: C12 H12 Cl2 N2 Na O5
• SMILES: c1([O])c(c(C#N)c([O-])c(c1Cl)Cl)C#N.CCC(=O)C.[Na+].O.O
• 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: 12.5284 ± 0.0006 Å
• b: 6.3807 ± 0.0002 Å
• c: 20.8145 ± 0.0008 Å
• α: 90°
• β: 105.488 ± 0.004°
• γ: 90°
• Cell volume: 1603.49 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No