Information card for entry 4034350

Structure parameters

• Formula: C30 H22 F9 N O3 S Si
• Calculated formula: C30 H22 F9 N O3 S Si
• SMILES: S(=O)(=O)(Oc1c([Si](c2ccccc2)(C)C)cc2n(c3c(c2c1)cccc3)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Title of publication: Arynes and Their Precursors from Arylboronic Acids via Catalytic C-H Silylation.
• Authors of publication: Devaraj, Karthik; Ingner, Fredric J. L.; Sollert, Carina; Gates, Paul J.; Orthaber, Andreas; Pilarski, Lukasz T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5863 - 5871
• a: 10.7186 ± 0.0003 Å
• b: 11.7426 ± 0.0003 Å
• c: 12.709 ± 0.0003 Å
• α: 85.646 ± 0.002°
• β: 67.22 ± 0.001°
• γ: 85.535 ± 0.002°
• Cell volume: 1468.54 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No