Information card for entry 4127986

Structure parameters

• Formula: C23 H43 Cl N2 O3 S
• Calculated formula: C23 H43 Cl N2 O3 S
• SMILES: Clc1c(CNS(=O)(=O)[O-])cccc1.[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: 10.0834 ± 0.0006 Å
• b: 15.2873 ± 0.0008 Å
• c: 17.347 ± 0.0009 Å
• α: 89.052 ± 0.004°
• β: 75.296 ± 0.004°
• γ: 87.331 ± 0.003°
• Cell volume: 2583.6 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1898
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No