Information card for entry 4113429

Structure parameters

• Formula: C22 H36 Si W
• Calculated formula: C22 H36 Si W
• SMILES: [W]123456789([c]%10([Si]([c]2%11[c]3([c]6([c]7([c]5%11C)C)C)C)(C)C)[c]1([c]8([c]9([c]4%10C)C)C)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: 10.161 ± 0.0005 Å
• b: 14.9215 ± 0.0008 Å
• c: 13.4376 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2037.37 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No