Information card for entry 4110340

Structure parameters

• Chemical name: {hydrotris(3-isopropylpyrazol-1-yl)borato}- (2-mercaptonaphthalato)oxomolybdenum(V)
• Formula: C28 H34 B Cl0 Mo N6 O2 S
• Calculated formula: C28 H34 B Mo N6 O2 S
• SMILES: c1n2[n]([Mo]34(Sc5c(ccc6ccccc56)O3)(=O)[n]3n([BH]2n2[n]4c(cc2)C(C)C)ccc3C(C)C)c(c1)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: 16.101 ± 0.005 Å
• b: 17.766 ± 0.005 Å
• c: 20.42 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5841 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.647
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No