Information card for entry 1514830

Structure parameters

• Formula: C20 H18 Fe O4 Si
• Calculated formula: C20 H18 Fe O4 Si
• SMILES: [Fe]1([CH2]=[C]1=C([Si](C)(C)C)c1cccc2ccccc12)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Studies of iron-mediated Pauson‒Khand reactions of 1,1-disubstituted-allenylsilanes: mechanistic implications for a reactive three-membered iron metallacycle
• Authors of publication: Williams, David R.; Shah, Akshay A.; Mazumder, Shivnath; Baik, Mu-Hyun
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 238
• a: 7.151 ± 0.0008 Å
• b: 29.386 ± 0.003 Å
• c: 9.6851 ± 0.001 Å
• α: 90°
• β: 100.773 ± 0.002°
• γ: 90°
• Cell volume: 1999.4 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0443
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No