Information card for entry 4336738

Structure parameters

• Common name: [MoO(O2)2{SO(NMe)Bu(NC5H4)}]
• Chemical name: (S-Butyl-N-methyl-S-2-pyridyl sulfoximine)(oxo)(diperoxo)molybdenum(VI)
• Formula: C10 H16 Mo N2 O6 S
• Calculated formula: C10 H16 Mo N2 O6 S
• SMILES: [Mo]123([n]4ccccc4S(=[N]1C)(=O)CCCC)(=O)(OO2)OO3
• Title of publication: Synthesis and Structural Characterization of Molybdenum(VI) and Iron(II) Coordination Compounds with S-Alkyl-N-methyl-S-(2-pyridyl)sulfoximines and Catalytic Epoxidation Activity of the Molybdenum Complexes
• Authors of publication: Yvonne Brussaard; Falk Olbrich; Ernst Schaumann
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13160 - 13166
• a: 8.5057 ± 0.0001 Å
• b: 18.5753 ± 0.0002 Å
• c: 9.472 ± 0.0001 Å
• α: 90°
• β: 100.701 ± 0.001°
• γ: 90°
• Cell volume: 1470.51 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0259
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No