Information card for entry 4116172

Structure parameters

• Formula: C13 H15 F3 Mo O3 S
• Calculated formula: C12.5 H14.5 F2.5 Mo0.5 O2.5 S0.5
• Title of publication: C-H Bond Activation in Aqueous Solution: Kinetics and Mechanism of H/D Exchange in Alcohols Catalyzed by Molybdocenes
• Authors of publication: Christoph Balzarek; Timothy J. R. Weakley; David R. Tyler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9427 - 9434
• a: 12.018 ± 0.0014 Å
• b: 8.6571 ± 0.0006 Å
• c: 13.973 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1453.8 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections: 1.51
• Goodness-of-fit parameter for all reflections included in the refinement: 1.59
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No