Information card for entry 1514831

Structure parameters

• Formula: C25 H38 O2 Si2
• Calculated formula: C25 H38 O2 Si2
• SMILES: C1(=O)C(=CC(C1)=C(c1ccc(cc1)C=O)[Si](C)(C)C)[Si](C(C)C)(C(C)C)C(C)C
• 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: 12.129 ± 0.003 Å
• b: 8.192 ± 0.002 Å
• c: 26.318 ± 0.006 Å
• α: 90°
• β: 102.587 ± 0.005°
• γ: 90°
• Cell volume: 2552.1 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No