Information card for entry 7131419

Structure parameters

• Chemical name: molybdenum-bis(acac)-bis(triflate)
• Formula: C12 H14 F6 Mo O10 S2
• Calculated formula: C12 H14 F6 Mo O10 S2
• SMILES: [Mo]12(OC(=CC(=[O]1)C)C)([O]=C(C)C=C(O2)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Molybdenum(IV) β-diketonate complexes as highly active catalysts for allylic substitution reactions.
• Authors of publication: Masero, Fabio; Mougel, Victor
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 31
• Pages of publication: 4636 - 4639
• a: 8.2697 ± 0.0003 Å
• b: 12.9257 ± 0.0005 Å
• c: 19.5683 ± 0.0006 Å
• α: 90°
• β: 99.611 ± 0.003°
• γ: 90°
• Cell volume: 2062.33 ± 0.13 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No