Information card for entry 4324736

Structure parameters

• Common name: copper(II) o-phenylenebis(acetylacetonate) dimer, benzene chloroform solvate
• Chemical name: bis(mu-(3,3'-(1,2-phenylene)bis(2,4-pentanedionato)))dicopper benzene tetrakis(chloroform) solvate
• Formula: C42 H42 Cl12 Cu2 O8
• Calculated formula: C42 H42 Cl12 Cu2 O8
• SMILES: CC1=C2C(C)=[O][Cu]3(O1)[O]=C(C)C(=C(O3)C)c1c(C3=C(C)O[Cu]4([O]=C(C)C(=C(O4)C)c4c2cccc4)[O]=C3C)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Bis(o-phenylenebis(acetylacetonato))dicopper(II): A Strained Copper(II) Dimer Exhibiting a Wide Range of Colors in the Solid State
• Authors of publication: Chandi Pariya; Frank R. Fronczek; Andrew W. Maverick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2748 - 2753
• a: 11.7288 ± 0.001 Å
• b: 20.79 ± 0.002 Å
• c: 12.0788 ± 0.0011 Å
• α: 90°
• β: 119.005 ± 0.004°
• γ: 90°
• Cell volume: 2575.9 ± 0.4 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• 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: 0.052
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No