Information card for entry 4110336

Structure parameters

• Chemical name: (2-tert-butylphenolato)- {hydrotris(3-isopropylpyrazol-1-yl)borato}- oxothiomolybdenum(VI)
• Formula: C28 H41 B Mo N6 O2 S
• Calculated formula: C28 H41 B Mo N6 O2 S
• SMILES: CC(c1c(O[Mo]23(=S)(=O)[n]4n([BH](n5[n]3c(cc5)C(C)C)n3[n]2c(cc3)C(C)C)ccc4C(C)C)cccc1)(C)C
• 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: 8.5722 ± 0.001 Å
• b: 13.0096 ± 0.0015 Å
• c: 14.568 ± 0.0018 Å
• α: 81.325 ± 0.003°
• β: 85.151 ± 0.002°
• γ: 80.16 ± 0.003°
• Cell volume: 1579.5 ± 0.3 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: 0.0891
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No