Information card for entry 4113425

Structure parameters

• Formula: C26 H36 Cl2 Si W
• Calculated formula: C26 H36 Cl2 Si W
• SMILES: [W]123456789(Cl)(Cl)[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.c1ccccc1
• 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: 9.567 ± 0.004 Å
• b: 10.217 ± 0.005 Å
• c: 13.598 ± 0.005 Å
• α: 90°
• β: 108.139 ± 0.018°
• γ: 90°
• Cell volume: 1263.1 ± 0.9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0609
• 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