Information card for entry 1542581

Structure parameters

• Formula: C17 H10 F6 Mo O3
• Calculated formula: C17 H10 F6 Mo O3
• SMILES: [Mo]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(Cc1cc(cc(c1)C(F)(F)F)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: 8.4202 ± 0.0004 Å
• b: 10.2245 ± 0.0006 Å
• c: 10.5319 ± 0.0007 Å
• α: 101.377 ± 0.003°
• β: 102.663 ± 0.003°
• γ: 103.044 ± 0.003°
• Cell volume: 832.29 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0295
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No