Information card for entry 4110463

Structure parameters

• Common name: 04215
• Formula: C33 H42 N2 S
• Calculated formula: C33 H42 N2 S
• Title of publication: Effects of Thioether Substituents on the O2 Reactivity of β-Diketiminate-Cu(I) Complexes: Probing the Role of the Methionine Ligand in Copper Monooxygenases
• Authors of publication: Nermeen W. Aboelella; Benjamin F. Gherman; Lyndal M. R. Hill; John T. York; Nicole Holm; Victor G. Young; Christopher J. Cramer; William B. Tolman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 3445 - 3458
• a: 8.7592 ± 0.001 Å
• b: 11.9627 ± 0.0014 Å
• c: 15.3124 ± 0.0018 Å
• α: 103.245 ± 0.002°
• β: 99.236 ± 0.002°
• γ: 105.793 ± 0.002°
• Cell volume: 1459.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No