Information card for entry 7037207

Structure parameters

• Common name: bis(4,6-di(tert-butyl)-2-((tert-butylimino)methyl)-phenolato-N,O)-oxo-peroxo-molybdenum(VI) THF/n-pentane solvate [2:0.768(6):0.232(6)]
• Chemical name: bis(4,6-di(tert-butyl)-2-((tert-butylimino)methyl)-phenolato-N,O)-oxo-peroxo-molybdenum(VI) THF/n-pentane solvate [2:0.768(6):0.232(6)]
• Formula: C80.23 H128.93 Mo2 N4 O10.77
• Calculated formula: C80.232 H128.928 Mo2 N4 O10.768
• Title of publication: Activation of molecular oxygen by a molybdenum complex for catalytic oxidation.
• Authors of publication: Dupé, Antoine; Judmaier, Martina E.; Belaj, Ferdinand; Zangger, Klaus; Mösch-Zanetti, Nadia C
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20514 - 20522
• a: 24.3085 ± 0.0013 Å
• b: 15.8102 ± 0.0008 Å
• c: 20.8035 ± 0.0011 Å
• α: 90°
• β: 94.112 ± 0.002°
• γ: 90°
• Cell volume: 7974.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No