Information card for entry 7037206

Structure parameters

• Common name: bis{2,4-di-tert-butyl-6-[(E)-(tert-butylimino)methyl]phenolato-N,O}-dioxo-mo-lybdenum(VI)
• Chemical name: bis{2,4-di-tert-butyl-6-[(E)-(tert-butylimino)methyl]phenolato-N,O}-dioxo-mo-lybdenum(VI)
• Formula: C38 H60 Mo N2 O4
• Calculated formula: C38 H60 Mo N2 O4
• SMILES: [Mo]12(=O)(=O)(Oc3c(cc(cc3C=[N]1C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C=[N]2C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 10.3863 ± 0.0004 Å
• b: 11.4627 ± 0.0005 Å
• c: 33.1945 ± 0.0013 Å
• α: 90°
• β: 98.6499 ± 0.0017°
• γ: 90°
• Cell volume: 3907 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No