Information card for entry 4316612

Structure parameters

• Chemical name: bis[4-[phenyl-imino-kappa-N]-2-pentanonato-kappa-O]bis[tert-butylaminato]- molybdenum(VI)
• Formula: C30 H42 Mo N4 O2
• Calculated formula: C30 H42 Mo N4 O2
• SMILES: [Mo]12(OC(=CC(=[N]1c1ccccc1)C)C)(OC(=CC(=[N]2c1ccccc1)C)C)(=NC(C)(C)C)=NC(C)(C)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: 9.6105 ± 0.0016 Å
• b: 11.4339 ± 0.0018 Å
• c: 14.54 ± 0.002 Å
• α: 84.994 ± 0.013°
• β: 79.468 ± 0.013°
• γ: 70.033 ± 0.012°
• Cell volume: 1475.9 ± 0.4 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No