Information card for entry 4110338

Structure parameters

• Chemical name: mu-disulfidobis[(3,5-di-tert-butylphenolato)- {hydrotris(3-isopropylpyrazol-1-yl)borato}- oxomolybdenum(V)]
• Formula: C38 H49 B Mo N6 O2 S
• Calculated formula: C38.245 H49 B Mo N6 O2 S
• Title of publication: Models for the Molybdenum Hydroxylases: Synthesis, Characterization and Reactivity of cis-Oxosulfido-Mo(VI) Complexes
• Authors of publication: Christian J. Doonan; David J. Nielsen; Paul D. Smith; Jonathan M. White; Graham N. George; Charles G. Young
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 305 - 316
• a: 11.544 ± 0.003 Å
• b: 11.58 ± 0.003 Å
• c: 17.527 ± 0.004 Å
• α: 80.907 ± 0.005°
• β: 70.853 ± 0.005°
• γ: 80.146 ± 0.004°
• Cell volume: 2167.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No