Information card for entry 7001161

Structure parameters

• Formula: C37 H41 N8 O2
• Calculated formula: C37 H41 N8 O2
• SMILES: n1c(nc(nc1OCCc1ccnc(c1)c1nccc(c1)C)N(c1ccccc1)c1ccccc1)NC1CC([N](=O)C(C1)(C)C)(C)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: 10.8803 ± 0.0015 Å
• b: 11.5566 ± 0.0015 Å
• c: 15.819 ± 0.002 Å
• α: 97.708 ± 0.002°
• β: 108.723 ± 0.002°
• γ: 110.203 ± 0.002°
• Cell volume: 1699.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1569
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No