Information card for entry 1542578

Structure parameters

• Formula: C16 H11 F3 Mo O3
• Calculated formula: C16 H11 F3 Mo O3
• SMILES: [Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(Cc1ccccc1C(F)(F)F)(C#[O])(C#[O])C#[O]
• Title of publication: Kinetic studies of fluorinated aryl molybdenum(ii) tricarbonyl precursors in epoxidation catalysis
• Authors of publication: Reich, Robert M.; Kaposi, Marlene; Pöthig, Alexander; Kühn, Fritz E.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 4970
• a: 7.1145 ± 0.0002 Å
• b: 7.6417 ± 0.0002 Å
• c: 15.3159 ± 0.0005 Å
• α: 93.275 ± 0.001°
• β: 97.569 ± 0.001°
• γ: 113.744 ± 0.001°
• Cell volume: 749.96 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0258
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No