Information card for entry 4313992

Structure parameters

• Formula: C31 H46 Cl Cu N5 O5 S
• Calculated formula: C31 H46 Cl Cu N5 O5 S
• SMILES: [Cu]123([S](c4ccccc4)CC[N]2(Cc2[n]1c(NCC(C)(C)C)ccc2)Cc1[n]3c(NCC(C)(C)C)ccc1)OC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Mononuclear N3S(thioether)-Ligated Copper(II) Methoxide Complexes: Synthesis, Characterization, and Hydrolytic Reactivity
• Authors of publication: Kyle J. Tubbs; Amy L. Fuller; Brian Bennett; Atta M. Arif; Lisa M. Berreau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4790 - 4791
• a: 7.6192 ± 0.0002 Å
• b: 13.059 ± 0.0004 Å
• c: 17.485 ± 0.0004 Å
• α: 89.916 ± 0.0017°
• β: 85.6236 ± 0.0017°
• γ: 80.4578 ± 0.001°
• Cell volume: 1710.56 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No