Information card for entry 4313994

Structure parameters

• Formula: C30 H44 Cl Cu N5 O5 S
• Calculated formula: C30 H44 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)O.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: 15.9924 ± 0.0002 Å
• b: 9.7733 ± 0.0002 Å
• c: 21.071 ± 0.0003 Å
• α: 90°
• β: 95.5269 ± 0.0009°
• γ: 90°
• Cell volume: 3278.06 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No