Information card for entry 1548138

Structure parameters

• Common name: [Tp(Pr)MoO(OC6H4-2-sBu)(mu-S)Cu(Me3TACN)]
• Formula: C39 H65 B Cu Mo N10 O2 S
• Calculated formula: C39 H65 B Cu Mo N10 O2 S
• SMILES: [Mo]12(S[Cu]34[N]5(C)CC[N]3(CC[N]4(CC5)C)C)(=O)(Oc3c(cccc3)C(C)CC)[n]3n(ccc3C(C)C)[BH](n3[n]1c(cc3)C(C)C)n1[n]2c(cc1)C(C)C.N#CC
• Title of publication: Models for Aerobic Carbon Monoxide Dehydrogenase: Synthesis, Characterization and Reactivity of Paramagnetic MoVO(μ-S)CuI Complexes
• Authors of publication: Gourlay, Craig; Nielsen, David John; Evans, David J.; White, Jonathan; Young, Charles Graham
• Journal of publication: Chemical Science
• Year of publication: 2017
• a: 22.477 ± 0.003 Å
• b: 11.9547 ± 0.0018 Å
• c: 39.141 ± 0.007 Å
• α: 90°
• β: 92.546 ± 0.009°
• γ: 90°
• Cell volume: 10507 ± 3 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: i_1_2/c_1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.1858
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No