Information card for entry 4309728

Structure parameters

• Chemical name: (acetonitrile-κN)(N,N,N',N'-tetrabenzyl-(1R,2R)-trans-cyclohexanediamine- κ^2^N,N')copper(I) trifluoromethanesulfonate dichloromethane solvate
• Formula: C38 H43 Cl2 Cu F3 N3 O3 S
• Calculated formula: C38 H43 Cl2 Cu F3 N3 O3 S
• SMILES: [Cu]1([N]([C@H]2[C@H]([N]1(Cc1ccccc1)Cc1ccccc1)CCCC2)(Cc1ccccc1)Cc1ccccc1)[N]#CC.ClCCl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Bis(μ-oxo)dicopper(III) Complexes of a Homologous Series of Simple Peralkylated 1,2-Diamines: Steric Modulation of Structure, Stability, and Reactivity
• Authors of publication: Adam P. Cole; Viswanath Mahadevan; Liviu M. Mirica; Xavier Ottenwaelder; T. Daniel P. Stack
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7345 - 7364
• a: 9.3741 ± 0.0002 Å
• b: 36.4637 ± 0.0007 Å
• c: 11.3652 ± 0.0003 Å
• α: 90°
• β: 93.314 ± 0.001°
• γ: 90°
• Cell volume: 3878.29 ± 0.15 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No