Information card for entry 4114436

Structure parameters

• Formula: C42 H40 O2 Si2
• Calculated formula: C42 H40 O2 Si2
• SMILES: c1(ccccc1)[Si](c1ccccc1)(OC1CCC(O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)CC1)c1ccccc1
• Title of publication: Why Are Silyl Ethers Conformationally Different from Alkyl Ethers? Chair-Chair Conformational Equilibria in Silyloxycyclohexanes and Their Dependence on the Substituents on Silicon. The Wider Roles of Eclipsing, of 1,3-Repulsive Steric Interactions, and of Attractive Steric Interactions
• Authors of publication: Cecilia H. Marzabadi; J. Edgar Anderson; Jorge Gonzalez-Outeirino; Piers R. J. Gaffney; Christopher G. H. White; Derek A. Tocher; Louis J. Todaro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15163 - 15173
• a: 7.2034 ± 0.0008 Å
• b: 9.7662 ± 0.001 Å
• c: 12.7749 ± 0.0014 Å
• α: 82.283 ± 0.002°
• β: 85.747 ± 0.002°
• γ: 74.337 ± 0.002°
• Cell volume: 856.83 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 566 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No