Information card for entry 4110337

Structure parameters

• Chemical name: {hydrotris(3-isopropylpyrazol-1-yl)borato}- oxo(4-phenylphenolato)thiomolybdenum(VI)
• Formula: C33 H41.5 B Mo N7.5 O2 S
• Calculated formula: C33 H37 B Mo N7.5 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: 23.424 ± 0.003 Å
• b: 8.537 ± 0.001 Å
• c: 35.313 ± 0.004 Å
• α: 90°
• β: 93.073 ± 0.002°
• γ: 90°
• Cell volume: 7051.4 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.449
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No