Information card for entry 7039708

Structure parameters

• Common name: tetrakis(2,4-di-tert-butyl-6-{(E)-[(3-methoxypropyl)imino]methyl}phe-nolato)-(mu2-oxo)-dioxo-di-molybdenum(V) acetonitrile solvate (1:2)
• Chemical name: tetrakis(2,4-di-tert-butyl-6-{(E)-[(3-methoxypropyl)imino]methyl}phe-nolato)-(mu2-oxo)-dioxo-di-molybdenum(V) acetonitrile solvate (1:2)
• Formula: C80 H126 Mo2 N6 O11
• Calculated formula: C80 H126 Mo2 N6 O11
• Title of publication: Oxygen activation and catalytic aerobic oxidation by Mo(iv)/(vi) complexes with functionalized iminophenolate ligands.
• Authors of publication: Zwettler, Niklas; Judmaier, Martina E.; Strohmeier, Lara; Belaj, Ferdinand; Mösch-Zanetti, Nadia C
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 37
• Pages of publication: 14549 - 14560
• a: 20.8493 ± 0.0005 Å
• b: 20.8493 ± 0.0005 Å
• c: 17.0636 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6423.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 171
• Hermann-Mauguin space group symbol: P 62
• Hall space group symbol: P 62
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No