Information card for entry 7004028

Structure parameters

• Formula: C76 H90 Br5 Cu3 N22 O5
• Calculated formula: C76 H90 Br5 Cu3 N22 O5
• SMILES: [Cu]12(Br)(Br)[n]3n(CCOc4nc(nc([n]4[Cu]4(Br)([n]5n(CCOc6nc(nc([n]26)NC2CC([N](=O)C(C2)(C)C)(C)C)N(c2ccccc2)c2ccccc2)ccc5c2[n]4cccc2)[OH2])NC2CC([N](=O)C(C2)(C)C)(C)C)N(c2ccccc2)c2ccccc2)ccc3c2[n]1cccc2.[Cu](Br)[Br-].N#CC.N#CC.CC#N.N#CC
• Title of publication: A copper complex bearing a TEMPO moiety as catalyst for the aerobic oxidation of primary alcohols
• Authors of publication: Lu, Zhengliang; Costa, José Sánchez; Roubeau, Olivier; Mutikainen, Ilpo; Turpeinen, Urho; Teat, Simon J.; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 27
• Pages of publication: 3567 - 3573
• a: 14.1172 ± 0.0015 Å
• b: 17.1969 ± 0.0018 Å
• c: 19.668 ± 0.002 Å
• α: 70.009 ± 0.002°
• β: 77.21 ± 0.003°
• γ: 75.178 ± 0.002°
• Cell volume: 4290.4 ± 0.8 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: 0.1037
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No