Information card for entry 4132793

Structure parameters

• Chemical name: WO(OtBuF6)2(pyr)2(ethylene)
• Formula: C20 H20 F12 N2 O3 W
• Calculated formula: C20 H20 F12 N2 O3 W
• SMILES: [W]1(OC(C(F)(F)F)(C(F)(F)F)C)(OC(C(F)(F)F)(C)C(F)(F)F)(=O)([n]2ccccc2)([n]2ccccc2)[CH2]=[CH2]1
• Title of publication: C-H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)-Oxo Complex.
• Authors of publication: Chan, Ka Wing; Lam, Erwin; D'Anna, Vincenza; Allouche, Florian; Michel, Carine; Safonova, Olga V.; Sautet, Philippe; Copéret, Christophe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11395 - 11401
• a: 9.9222 ± 0.0006 Å
• b: 15.4195 ± 0.001 Å
• c: 15.579 ± 0.001 Å
• α: 90°
• β: 93.791 ± 0.001°
• γ: 90°
• Cell volume: 2378.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No