Information card for entry 7001157

Structure parameters

• Formula: C78 H88 Br4 Cu2 N18 O4
• Calculated formula: C78 H88 Br4 Cu2 N18 O4
• SMILES: c12[n](c(nc(n1)N(c1ccccc1)c1ccccc1)NC1CC(C)(C)[N](C(C1)(C)C)=O)[Cu]1(Br)(Br)[n]3cc(CCOc4[n](c(nc(n4)N(c4ccccc4)c4ccccc4)NC4CC(C)(C)[N](C(C4)(C)C)=O)[Cu]4(Br)(Br)[n]5c(ccc(CCO2)c5)c2ccc(C)c[n]42)ccc3c2ccc(c[n]12)C.C(#N)C.C(#N)C
• Title of publication: Selective, catalytic aerobic oxidation of alcohols using CuBr2 and bifunctional triazine-based ligands containing both a bipyridine and a TEMPO group
• Authors of publication: Lu, Zhengliang; Ladrak, Tim; Roubeau, Olivier; van der Toorn, John; Teat, Simon J.; Massera, Chiara; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3559 - 3570
• a: 10.2403 ± 0.0004 Å
• b: 13.9158 ± 0.0005 Å
• c: 16.3583 ± 0.0006 Å
• α: 69.404 ± 0.002°
• β: 71.83 ± 0.002°
• γ: 75.03 ± 0.003°
• Cell volume: 2044.14 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No