Information card for entry 7039704

Structure parameters

• Common name: bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
• Chemical name: bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
• Formula: C26 H33 Mo N O5
• Calculated formula: C26 H33 Mo N O5
• SMILES: [Mo]12(=O)(=O)(Oc3c(cc(cc3C=[N]1c1ccccc1)C(C)(C)C)C(C)(C)C)[O]=C(C)C=C(O2)C
• 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: 12.1713 ± 0.001 Å
• b: 19.2747 ± 0.0015 Å
• c: 23.7171 ± 0.0019 Å
• α: 109.396 ± 0.0015°
• β: 91.7499 ± 0.0016°
• γ: 101.705 ± 0.0015°
• Cell volume: 5110.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No