Information card for entry 4133160

Structure parameters

• Formula: C12 H24 Cl2 Cr I O3
• Calculated formula: C12 H24 Cl2 Cr I O3
• SMILES: I[Cr](Cl)(Cl)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Unveiling the Takai Olefination Reagent via Tris( tert-butoxy)siloxy Variants.
• Authors of publication: Werner, Daniel; Anwander, Reiner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 43
• Pages of publication: 14334 - 14341
• a: 8.3985 ± 0.0002 Å
• b: 12.6561 ± 0.0004 Å
• c: 15.8544 ± 0.0004 Å
• α: 90°
• β: 92.0756 ± 0.0013°
• γ: 90°
• Cell volume: 1684.09 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No