Information card for entry 1542579

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)(Cc1cc(ccc1)C(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: 7.2471 ± 0.0004 Å
• b: 31.8822 ± 0.0018 Å
• c: 6.7406 ± 0.0003 Å
• α: 90°
• β: 104.266 ± 0.003°
• γ: 90°
• Cell volume: 1509.41 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No