Information card for entry 7227820

Structure parameters

• Formula: C8 H6 Cl2 Li N2 O5
• Calculated formula: C8 H6 Cl2 Li N2 O5
• SMILES: [Li]([O]=C1C(=C(C(=O)C(=C1Cl)Cl)C#N)C#N)([OH2])([OH2])[OH2]
• 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: 7.8772 ± 0.0008 Å
• b: 7.9735 ± 0.0008 Å
• c: 10.4011 ± 0.0008 Å
• α: 94.304 ± 0.007°
• β: 106.276 ± 0.008°
• γ: 109.851 ± 0.009°
• Cell volume: 579.26 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No