Information card for entry 4110339

Structure parameters

• Chemical name: mu-disulfido-mu-oxobis- [{hydrotris(3-isopropylpyrazol-1-yl)borato}- oxomolybdenum(V)]
• Formula: C36 H56 B2 Mo2 N12 O3 S2
• Calculated formula: C36 H56 B2 Mo2 N12 O3 S2
• SMILES: O=[Mo]123(O[Mo]45(=O)([n]6n(ccc6C(C)C)[BH](n6[n]4c(cc6)C(C)C)n4[n]5c(C(C)C)cc4)SS3)[n]3n(ccc3C(C)C)[BH](n3[n]2c(C(C)C)cc3)n2[n]1c(cc2)C(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: 17.9498 ± 0.0009 Å
• b: 19.1027 ± 0.001 Å
• c: 31.9945 ± 0.0017 Å
• α: 90°
• β: 102.194 ± 0.001°
• γ: 90°
• Cell volume: 10723.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No