Information card for entry 4110466

Structure parameters

• Common name: CMC0384
• Formula: C56 H78 Cu2 N4 S2
• Calculated formula: C56 H78 Cu2 N4 S2
• 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: 15.3298 ± 0.0011 Å
• b: 20.5896 ± 0.0017 Å
• c: 17.0866 ± 0.0013 Å
• α: 90°
• β: 102.373 ± 0.003°
• γ: 90°
• Cell volume: 5267.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.48595 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No