Information card for entry 4034351

Structure parameters

• Formula: C21 H21 B N2 O Si
• Calculated formula: C21 H21 B N2 O Si
• SMILES: [Si](c1c(cccc1)B1NC(=O)c2c(N1)cccc2)(c1ccccc1)(C)C
• 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: 25.3984 ± 0.0009 Å
• b: 12.3476 ± 0.0003 Å
• c: 17.0885 ± 0.0006 Å
• α: 90°
• β: 132.247 ± 0.003°
• γ: 90°
• Cell volume: 3967.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No