Information card for entry 4116173

Structure parameters

• Formula: C21 H26 Mo O5 S
• Calculated formula: C21 H25 Mo O5 S
• SMILES: [Mo]123456789(OCCO1)([c]1([cH]2[cH]3[cH]4[cH]51)C)[c]1([cH]9[cH]8[cH]7[cH]61)C.S(=O)(=O)([O-])c1ccc(cc1)C
• 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: 12.2333 ± 0.0016 Å
• b: 12.779 ± 0.003 Å
• c: 14.8254 ± 0.002 Å
• α: 89.398 ± 0.016°
• β: 73.53 ± 0.015°
• γ: 68.792 ± 0.018°
• Cell volume: 2061 ± 0.7 ų
• Cell temperature: 295.2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 1.36
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No