Information card for entry 4309727

Structure parameters

• Chemical name: (acetonitrile-κN)(N,N,N',N'-tetraethyl-(1R,2R)-trans-cyclohexanediamine- κ^2^N,N')copper(I) trifluoromethanesulfonate
• Formula: C17 H33 Cu F3 N3 O3 S
• Calculated formula: C17 H33 Cu F3 N3 O3 S
• SMILES: [Cu]1([N]#CC)[N]([C@H]2[C@H]([N]1(CC)CC)CCCC2)(CC)CC.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: 10.1266 ± 0.001 Å
• b: 8.2904 ± 0.001 Å
• c: 13.9796 ± 0.001 Å
• α: 90°
• β: 105.516 ± 0.01°
• γ: 90°
• Cell volume: 1130.9 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No