Information card for entry 1548135

Structure parameters

• Common name: [Tp(Pr)MoO(OPh)(mu-S)Cu(Me3TACN)]
• Formula: C35 H57 B Cu Mo N10 O2 S
• Calculated formula: C35 H57 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)(Oc3ccccc3)[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: 16.144 ± 0.004 Å
• b: 12.088 ± 0.003 Å
• c: 24.02 ± 0.006 Å
• α: 90°
• β: 93.228 ± 0.005°
• γ: 90°
• Cell volume: 4680 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1864
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No