Information card for entry 7045594

Structure parameters

• Formula: C9 H9 F O2 Si
• Calculated formula: C9 H9 F O2 Si
• SMILES: c12c(c(ccc1)F)[Si](C)(C)OC2=O
• Title of publication: An intramolecular ortho-assisted activation of the silicon-hydrogen bond in arylsilanes: an experimental and theoretical study.
• Authors of publication: Durka, Krzysztof; Urban, Mateusz; Czub, Maja; Dąbrowski, Marek; Tomaszewski, Patryk; Luliński, Sergiusz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3705 - 3716
• a: 17.2067 ± 0.0007 Å
• b: 7.1378 ± 0.0003 Å
• c: 7.5388 ± 0.0003 Å
• α: 90°
• β: 100.265 ± 0.004°
• γ: 90°
• Cell volume: 911.08 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No