Information card for entry 4068829

Structure parameters

• Formula: C17 H19 Cl F18 O4 W
• Calculated formula: C17 H19 Cl F18 O4 W
• SMILES: [W]1(Cl)([O](CC[O]1C)C)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)#CC(C)(C)C
• Title of publication: Experimental and Theoretical Investigations of Catalytic Alkyne Cross-Metathesis with Imidazolin-2-iminato Tungsten Alkylidyne Complexes
• Authors of publication: Beer, Stephan; Brandhorst, Kai; Hrib, Cristian G.; Wu, Xian; Haberlag, Birte; Grunenberg, Jörg; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1534
• a: 10.7756 ± 0.001 Å
• b: 10.5201 ± 0.001 Å
• c: 23.197 ± 0.002 Å
• α: 90°
• β: 101.17 ± 0.003°
• γ: 90°
• Cell volume: 2579.8 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0201
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No