Information card for entry 1518547

Structure parameters

• Formula: C6 H5 F3 Mo O3
• Calculated formula: C6 H5 F3 Mo O3
• SMILES: [Mo]12345(OO1)(=O)([cH]1[cH]2[cH]3[cH]4[cH]51)C(F)(F)F
• Title of publication: Influence of structural and electronic properties of organomolybdenum(ii) complexes of the type [CpMo(CO)3R] and [CpMo(O2)(O)R] (R = Cl, CH3, CF3) on the catalytic olefin epoxidation
• Authors of publication: Hauser, Simone A.; Reich, Robert M.; Mink, János; Pöthig, Alexander; Cokoja, Mirza; Kühn, Fritz E.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 2282
• a: 20.5911 ± 0.0003 Å
• b: 6.9325 ± 0.0001 Å
• c: 12.3919 ± 0.0002 Å
• α: 90°
• β: 117.372 ± 0.001°
• γ: 90°
• Cell volume: 1570.87 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No