Information card for entry 4316610

Structure parameters

• Chemical name: bis[4-[phenylimino-κN]-2-pentanonato-κO]oxo-tert-butylimino-molybdenum(VI)
• Formula: C26 H33 Mo N3 O3
• Calculated formula: C26 H33 Mo N3 O3
• SMILES: [Mo]12(=O)(=NC(C)(C)C)(OC(=CC(C)=[N]1c1ccccc1)C)OC(=CC(C)=[N]2c1ccccc1)C
• Title of publication: Replacement of an Oxo by an Imido Group in Oxotransferase Model Compounds: Influence on the Oxygen Atom Transfer
• Authors of publication: Nadia C. Mösch-Zanetti; Dietmar Wurm; Manuel Volpe; Ganna Lyashenko; Bastian Harum; Ferdinand Belaj; Judith Baumgartner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8914 - 8921
• a: 10.96 ± 0.002 Å
• b: 20.887 ± 0.002 Å
• c: 11.6976 ± 0.0018 Å
• α: 90°
• β: 106.305 ± 0.017°
• γ: 90°
• Cell volume: 2570.1 ± 0.7 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No