Information card for entry 4110465

Structure parameters

• Common name: 05030
• Formula: C40 H48.53 Cl1.47 Cu N2 S
• Calculated formula: C40 H48.527 Cl1.473 Cu 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: 17.524 ± 0.002 Å
• b: 9.7927 ± 0.0013 Å
• c: 23.842 ± 0.003 Å
• α: 90°
• β: 109.852 ± 0.002°
• γ: 90°
• Cell volume: 3848.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No