Information card for entry 1548136

Structure parameters

• Common name: [Tp(Pr)MoO(OC6H4-2-tBu)(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(CC[N]3(CC[N]4(CC5)C)C)C)(=O)(Oc3ccccc3C(C)(C)C)[n]3n([BH](n4[n]1c(cc4)C(C)C)n1[n]2c(cc1)C(C)C)ccc3C(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: 11.6337 ± 0.0018 Å
• b: 27.995 ± 0.004 Å
• c: 14.248 ± 0.002 Å
• α: 90°
• β: 106.27 ± 0.004°
• γ: 90°
• Cell volume: 4454.5 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• 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: 0.193
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.74
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No