Information card for entry 4132790

Structure parameters

• Chemical name: WO(OR)2(py)3
• Formula: C23 H21 F12 N3 O3 W
• Calculated formula: C23 H21 F12 N3 O3 W
• SMILES: [W](OC(C)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C)(=O)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
• 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: 14.6224 ± 0.0001 Å
• b: 15.5338 ± 0.0001 Å
• c: 24.4917 ± 0.0003 Å
• α: 90°
• β: 92.123 ± 0.001°
• γ: 90°
• Cell volume: 5559.26 ± 0.09 ų
• Cell temperature: 100 ± 4 K
• Ambient diffraction temperature: 100 ± 4 K
• Number of distinct elements: 6
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No