Information card for entry 2105745

Structure parameters

• Common name: CsDDQx2H2O
• Formula: C8 H4 Cl2 Cs N2 O4
• Calculated formula: C8 H4 Cl2 Cs N2 O4
• SMILES: [Cs+].ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.O.O
• Title of publication: Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state
• Authors of publication: Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 181 - 190
• a: 6.5601 ± 0.0003 Å
• b: 18.152 ± 0.001 Å
• c: 9.7345 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1159.17 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes