Information card for entry 4111589

Structure parameters

• Formula: C40 H89 O3 Si3 Ta
• Calculated formula: C40 H89 O3 Si3 Ta
• SMILES: [Ta]1(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[CH2]=[CH]1CC
• Title of publication: Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox =tBu3SiO; M = Nb, Ta)
• Authors of publication: Kurt F. Hirsekorn; Adam S. Veige; Michael P. Marshak; Yelena Koldobskaya; Peter T. Wolczanski; Thomas R. Cundari; Emil B. Lobkovsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4809 - 4830
• a: 13.115 ± 0.007 Å
• b: 20.965 ± 0.008 Å
• c: 17.257 ± 0.006 Å
• α: 90°
• β: 91.57 ± 0.02°
• γ: 90°
• Cell volume: 4743 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No