Information card for entry 4127985

Structure parameters

• Formula: C23 H42 Br N O4 S
• Calculated formula: C23 H42 Br N O4 S
• SMILES: c1(ccccc1COS(=O)(=O)[O-])Br.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: <i>Para</i>-Selective C-H Borylation of Common Arene Building Blocks Enabled by Ion-Pairing with a Bulky Countercation.
• Authors of publication: Mihai, Madalina T.; Williams, Benjamin D.; Phipps, Robert J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 39
• Pages of publication: 15477 - 15482
• a: 8.6478 ± 0.0003 Å
• b: 23.7341 ± 0.0008 Å
• c: 12.8671 ± 0.0004 Å
• α: 90°
• β: 95.869 ± 0.002°
• γ: 90°
• Cell volume: 2627.1 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No