Information card for entry 4327735

Structure parameters

• Chemical name: Bis[3,5-di(tert-butyl)-4-methyl-1H-pyrazolato-kappa-N1,kappa-N2][tert-bu- tyl-imido]-oxo-molybdenum(VI)
• Formula: C28 H51 Mo N5 O
• Calculated formula: C28 H51 Mo N5 O
• SMILES: [Mo]12(=O)(=NC(C)(C)C)(n3[n]1c(c(c3C(C)(C)C)C)C(C)(C)C)n1[n]2c(c(c1C(C)(C)C)C)C(C)(C)C
• Title of publication: Unusual Nonoctahedral Geometry with Molybdenum Oxoimido Complexes Containing η2-Pyrazolate Ligands
• Authors of publication: T. Arumuganathan; Manuel Volpe; Bastian Harum; Dietmar Wurm; Ferdinand Belaj; Nadia C. Mösch-Zanetti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 150 - 156
• a: 11.8054 ± 0.0004 Å
• b: 15.3574 ± 0.0006 Å
• c: 17.8372 ± 0.0006 Å
• α: 104.458 ± 0.0016°
• β: 90.4678 ± 0.0014°
• γ: 100.71 ± 0.0017°
• Cell volume: 3071.85 ± 0.19 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: 0.0451
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No