Information card for entry 4336586

Structure parameters

• Common name: (3,5-tBu2Cat)3Mo(py)
• Chemical name: Tris(3,5-di-tert-butylcatecholato)(pyridine)molybdenum(VI) acetonitrile solvate
• Formula: C49 H68 Mo N2 O6
• Calculated formula: C49 H68 Mo N2 O6
• Title of publication: Tris(3,5-di-tert-butylcatecholato)molybdenum(VI): Lewis Acidity and Nonclassical Oxygen Atom Transfer Reactions
• Authors of publication: Amanda H. Randolph; Nicholas J. Seewald; Karl Rickert; and Seth N. Brown
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12587 - 12598
• a: 10.5873 ± 0.0017 Å
• b: 12.436 ± 0.002 Å
• c: 18.282 ± 0.003 Å
• α: 91.913 ± 0.004°
• β: 95.778 ± 0.004°
• γ: 101.514 ± 0.004°
• Cell volume: 2343.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No