Information card for entry 4068826

Structure parameters

• Formula: C40 H63 N3 O2 W
• Calculated formula: C40 H63 N3 O2 W
• SMILES: [W](OC(C)(C)C)(OC(C)(C)C)(N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(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: 11.2439 ± 0.0014 Å
• b: 18.7446 ± 0.0018 Å
• c: 20.785 ± 0.003 Å
• α: 108.379 ± 0.01°
• β: 95.936 ± 0.01°
• γ: 99.252 ± 0.01°
• Cell volume: 4047.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No