Information card for entry 2023007

Structure parameters

• Chemical name: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
• Formula: C16 H24 B F3 O5 S Si
• Calculated formula: C16 H24 B F3 O5 S Si
• SMILES: S(=O)(=O)(Oc1c([Si](C)(C)C)ccc(c1)B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• Title of publication: Synthesis and crystal structures of boryl <i>ortho</i>-silylaryl tri-fluoro-methane-sulfonates.
• Authors of publication: Barnå, Fredrik; Hribersek, Matic; Orthaber, Andreas; Pilarski, Lukasz T.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 143 - 147
• a: 10.4316 ± 0.0007 Å
• b: 25.1732 ± 0.0017 Å
• c: 7.7756 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2041.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes