Information card for entry 4107344

Structure parameters

• Formula: C45 H91 Nb O3 Si3
• Calculated formula: C45 H91 Nb O3 Si3
• Title of publication: Olefin Substitution in (silox)3M(olefin) (silox =tBu3SiO; M = Nb, Ta): The Role of Density of States in Second vs Third Row Transition Metal Reactivity
• Authors of publication: Kurt F. Hirsekorn; Elliott B. Hulley; Peter T. Wolczanski; Thomas R. Cundari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1183 - 1196
• a: 12.6914 ± 0.0005 Å
• b: 17.3097 ± 0.0007 Å
• c: 22.8051 ± 0.0008 Å
• α: 90°
• β: 90.974 ± 0.001°
• γ: 90°
• Cell volume: 5009.2 ± 0.3 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: 0.0668
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No