Information card for entry 4113428

Structure parameters

• Formula: C20 H32 Si W
• Calculated formula: C20 H32 Si W
• SMILES: [WH2]123456789[c]%10([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[c]1([c]2([c]3([c]4%10C)C)C)C
• Title of publication: Normal and Inverse Primary Kinetic Deuterium Isotope Effects for C-H Bond Reductive Elimination and Oxidative Addition Reactions of Molybdenocene and Tungstenocene Complexes: Evidence for Benzene σ-Complex Intermediates
• Authors of publication: David G. Churchill; Kevin E. Janak; Joshua S. Wittenberg; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1403 - 1420
• a: 10.2075 ± 0.0005 Å
• b: 13.2638 ± 0.0006 Å
• c: 15.3878 ± 0.0007 Å
• α: 102.851 ± 0.001°
• β: 106.165 ± 0.001°
• γ: 95.854 ± 0.001°
• Cell volume: 1920.75 ± 0.16 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No