Information card for entry 7220723

Structure parameters

• Formula: C72 H88 Cl2 Cu4 N4 O11
• Calculated formula: C72 H88 Cl2 Cu4 N4 O11
• SMILES: [Cu]1234[O](c5c(C=[N]6c7c(C(C)C)cccc7C(C)C)cc(cc5C=[N]1c1c(cccc1C(C)C)C(C)C)Cl)[Cu]615[O]26[Cu]2([O](c7c(cc(Cl)cc7C=[N]7c8c(cccc8C(C)C)C(C)C)C=[N]2c2c(C(C)C)cccc2C(C)C)[Cu]76([O]=C(C)O1)OC(=[O]3)C)([O]=C(O4)C)OC(=[O]5)C
• Title of publication: Mono-and Tetra-nuclear copper complexes bearing bis(imino)phenoxide derived ligands: catalytic evaluation for benzene oxidation and ROP of epsilon-caprolactone
• Authors of publication: Wang, Xue; Zhao, Keqing; Elsegood, Mark Robert James; Prior, Timothy J.; Liu, Xiaoming; Li, Wu; Sanz, Sergio; Brechin, Euan K.; Redshaw, Carl
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 28.827 ± 0.002 Å
• b: 28.771 ± 0.003 Å
• c: 22.942 ± 0.002 Å
• α: 90°
• β: 120.445 ± 0.011°
• γ: 90°
• Cell volume: 16404 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No