Information card for entry 1548137

Structure parameters

• Common name: [Tp(Pr)MoO(OC6H4-4-Ph)(mu-S)Cu(Me3TACN)]
• Formula: C43 H64 B Cu Mo N11 O2 S
• Calculated formula: C43 H64 B Cu Mo N11 O2 S
• SMILES: [Mo]12(S[Cu]34[N]5(C)CC[N]4(C)CC[N]3(C)CC5)(Oc3ccc(c4ccccc4)cc3)(=O)[n]3n(ccc3C(C)C)[BH](n3[n]1c(cc3)C(C)C)n1[n]2c(cc1)C(C)C.CC#N.CC#N
• 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: 16.5 ± 0.016 Å
• b: 27.26 ± 0.03 Å
• c: 13.249 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5959 ± 11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No