Information card for entry 4111590

Structure parameters

• Formula: C41 H91 Nb O3 Si3
• Calculated formula: C42 H86.5 Nb O3 Si3
• SMILES: [Nb](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)=C1CCCCC1
• 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: 24.8008 ± 0.0008 Å
• b: 17.4613 ± 0.0005 Å
• c: 45.1532 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19553.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No