Information card for entry 7001160

Structure parameters

• Formula: C28 H23 Cl N6 O
• Calculated formula: C28 H23 Cl N6 O
• SMILES: n1c(nc(nc1OCCc1cnc(cc1)c1ncc(cc1)C)N(c1ccccc1)c1ccccc1)Cl
• 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: 9.8067 ± 0.0008 Å
• b: 10.8773 ± 0.0009 Å
• c: 12.7401 ± 0.0011 Å
• α: 75.296 ± 0.002°
• β: 78.66 ± 0.002°
• γ: 70.606 ± 0.002°
• Cell volume: 1230.46 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No