Information card for entry 7023665

Structure parameters

• Formula: C16 H8 Cl2 Cu N2 O4
• Calculated formula: C16 H8 Cl2 Cu N2 O4
• SMILES: [Cu]12([n]3c(c4[n]2cccc4)cccc3)OC2C(O1)=C(Cl)C(=O)C(=O)C=2Cl
• Title of publication: Stacking of metal chelating rings with π-systems in mononuclear complexes of copper(ii) with 3,6-dichloro-2,5-dihydroxy-1,4-benzoquinone (chloranilic acid) and 2,2'-bipyridine ligands.
• Authors of publication: Molčanov, Krešimir; Jurić, Marijana; Kojić-Prodić, Biserka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 44
• Pages of publication: 15756 - 15765
• a: 5.2428 ± 0.0005 Å
• b: 17.3184 ± 0.0017 Å
• c: 8.4028 ± 0.0017 Å
• α: 90°
• β: 93.638 ± 0.011°
• γ: 90°
• Cell volume: 761.41 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No