Information card for entry 4068823

Structure parameters

• Formula: C17 H36 O3 W
• Calculated formula: C17 H36 O3 W
• SMILES: [W](OC(C)(C)C)(OC(C)(C)C)(OC(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: 9.9821 ± 0.001 Å
• b: 13.6032 ± 0.0014 Å
• c: 30.815 ± 0.003 Å
• α: 90°
• β: 90.022 ± 0.003°
• γ: 90°
• Cell volume: 4184.3 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No