Information card for entry 4068828

Structure parameters

• Formula: C34 H39 F12 N3 O2 W
• Calculated formula: C34 H39 F12 N3 O2 W
• SMILES: [W]1(OC(C(F)(F)F)(C(F)(F)F)c2c1cccc2)(OC(C(F)(F)F)(C(F)(F)F)c1ccccc1)(N=C1N(C=CN1C(C)(C)C)C(C)(C)C)=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: 10.7123 ± 0.0006 Å
• b: 19.7823 ± 0.0012 Å
• c: 19.8568 ± 0.0014 Å
• α: 111.999 ± 0.006°
• β: 95.692 ± 0.004°
• γ: 104.605 ± 0.004°
• Cell volume: 3686.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No