Information card for entry 4313993

Structure parameters

• Formula: C27 H46 Cl Cu N5 O5 S
• Calculated formula: C27 H46 Cl Cu N5 O5 S
• SMILES: [Cu]123([S](CC)CC[N]1(Cc1[n]2c(NCC(C)(C)C)ccc1)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: 26.7797 ± 0.0005 Å
• b: 8.5654 ± 0.0002 Å
• c: 28.6823 ± 0.0006 Å
• α: 90°
• β: 102.468 ± 0.0007°
• γ: 90°
• Cell volume: 6424 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No