Information card for entry 4127984

Structure parameters

• Formula: C22 H41 Cl N2 O3 S
• Calculated formula: C22 H41 Cl N2 O3 S
• SMILES: Clc1c(NS(=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: 12.1658 ± 0.0005 Å
• b: 14.5252 ± 0.0005 Å
• c: 14.8017 ± 0.0008 Å
• α: 90°
• β: 109.073 ± 0.002°
• γ: 90°
• Cell volume: 2472.03 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No