Information card for entry 4034568

Structure parameters

• Formula: C17 H22 O5 S Si
• Calculated formula: C17 H22 O5 S Si
• SMILES: S(=O)(=O)(C1C(=C(C(=O)C1)C(=O)OCC)[Si](C)(C)C)c1ccccc1
• Title of publication: Acid-Induced Liberation of Polysubstituted Cyclopentadiene Ligands from Cyclopentadienyl Cobalt: A [2 + 2 + 1] Cycloaddition Route toward 1,2,4-Trisubstituted Cyclopentadienes.
• Authors of publication: Qin, Pengjin; Holland, Ryan L.; Bunker, Kevin D.; O'Connor, Joseph M; Baldridge, Kim K.; Rheingold, Arnold L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13992 - 14004
• a: 15.5019 ± 0.0008 Å
• b: 8.5732 ± 0.0005 Å
• c: 14.4028 ± 0.0008 Å
• α: 90°
• β: 107.173 ± 0.002°
• γ: 90°
• Cell volume: 1828.81 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No