Information card for entry 7227821

Structure parameters

• Formula: C12 H10 Cl2 Cs N2 O4
• Calculated formula: C12 H10 Cl2 Cs N2 O4
• 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: 6.108 ± 0.0003 Å
• b: 10.6399 ± 0.0005 Å
• c: 12.546 ± 0.0007 Å
• α: 109.248 ± 0.004°
• β: 92.148 ± 0.004°
• γ: 90.445 ± 0.004°
• Cell volume: 769.05 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No