Information card for entry 7220724

Structure parameters

• Formula: C66 H82 Cu N4 O2
• Calculated formula: C66 H82 Cu N4 O2
• SMILES: N(=C\c1cc(cc2C=[N]([Cu]3(Oc12)[N](=Cc1cc(cc(c1O3)/C=N/c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C)/c1c(cccc1C(C)C)C(C)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: 9.8597 ± 0.0006 Å
• b: 12.1852 ± 0.0008 Å
• c: 24.1112 ± 0.0016 Å
• α: 90°
• β: 97.5566 ± 0.0013°
• γ: 90°
• Cell volume: 2871.6 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.1074
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No