Information card for entry 7001158

Structure parameters

• Formula: C36 H39 Br2 Cu N8 O2
• Calculated formula: C36 H39 Br2 Cu N8 O2
• SMILES: c1(nc(nc(n1)NC1CC([N](=O)C(C1)(C)C)(C)C)N(c1ccccc1)c1ccccc1)OCCc1[n]2[Cu](Br)(Br)[n]3c(c2ccc1)cccc3
• 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: 9.7023 ± 0.0011 Å
• b: 10.1421 ± 0.0011 Å
• c: 20.239 ± 0.002 Å
• α: 98.255 ± 0.002°
• β: 95.249 ± 0.002°
• γ: 113.578 ± 0.002°
• Cell volume: 1781.9 ± 0.3 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: 0.051
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No