Information card for entry 7001156

Structure parameters

• Formula: C88 H103 Br4 Cu2 N23 O4
• Calculated formula: C88 H100 Br4 Cu2 N23 O4
• 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: 9.5728 ± 0.0008 Å
• b: 10.7767 ± 0.0009 Å
• c: 23.002 ± 0.002 Å
• α: 87.355 ± 0.002°
• β: 84.576 ± 0.002°
• γ: 83.8 ± 0.002°
• Cell volume: 2347 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No