Information card for entry 4327734

Structure parameters

• Chemical name: Bis[4-bromo-3,5-di(tert-butyl)-1H-pyrazolato-kappa-N1,kappa-N2][tert-bu- tyl-imido]-oxo-molybdenum(VI)
• Formula: C26 H45 Br2 Mo N5 O
• Calculated formula: C26 H45 Br2 Mo N5 O
• SMILES: [Mo]12(=O)(=NC(C)(C)C)(n3[n]1c(c(c3C(C)(C)C)Br)C(C)(C)C)n1[n]2c(c(c1C(C)(C)C)Br)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: 11.7782 ± 0.0006 Å
• b: 15.5201 ± 0.0008 Å
• c: 17.931 ± 0.0009 Å
• α: 104.523 ± 0.002°
• β: 90.81 ± 0.002°
• γ: 100.914 ± 0.003°
• Cell volume: 3109.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1255
• 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