Information card for entry 7012783

Structure parameters

• Common name: ((Mes2ArCO2)2Cu2(THF)2)
• Chemical name: [(Mes2ArCO2)2Cu2(THF)2]
• Formula: C58 H66 Cu2 O6
• Calculated formula: C58 H66 Cu2 O6
• SMILES: c1(c(c(cc(c1)C)C)c1c(C2=[O][Cu]3([O]4CCCC4)OC(c4c(cccc4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)=[O][Cu]3(O2)[O]2CCCC2)c(ccc1)c1c(cc(cc1C)C)C)C
• Title of publication: Dicopper(i,i) and delocalized mixed-valent dicopper(i,ii) complexes of a sterically hindered carboxylate ligand
• Authors of publication: Hagadorn, John R.; Zahn, Theresa I.; Que, Jr., Lawrence; Tolman, William B.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1790
• a: 8.5214 ± 0.0003 Å
• b: 24.6971 ± 0.0009 Å
• c: 11.8867 ± 0.0004 Å
• α: 90°
• β: 91.626 ± 0.001°
• γ: 90°
• Cell volume: 2500.59 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No