Information card for entry 4131745

Structure parameters

• Formula: C30 H44 F12 Mo O6 Si
• Calculated formula: C30 H44 F12 Mo O6 Si
• SMILES: C(c1c(cc(cc1C)C)C)#[Mo]1(O[Si](OC(C)(C)C)(OC(C)(C)C)[O]1C(C)(C)C)(OC(C(F)(F)F)(C(F)(F)F)C)OC(C(F)(F)F)(C(F)(F)F)C
• Title of publication: Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis.
• Authors of publication: Estes, Deven P.; Gordon, Christopher P.; Fedorov, Alexey; Liao, Wei-Chih; Ehrhorn, Henrike; Bittner, Celine; Zier, Manuel Luca; Bockfeld, Dirk; Chan, Ka Wing; Eisenstein, Odile; Raynaud, Christophe; Tamm, Matthias; Copéret, Christophe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 48
• Pages of publication: 17597 - 17607
• a: 12.1338 ± 0.0002 Å
• b: 17.6931 ± 0.0004 Å
• c: 18.5004 ± 0.0004 Å
• α: 90°
• β: 103.389 ± 0.002°
• γ: 90°
• Cell volume: 3863.8 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No