Information card for entry 1562554

Structure parameters

• Formula: C35 H48 B F6 N3 O6 S2
• Calculated formula: C35 H48 B F6 N3 O6 S2
• SMILES: S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.O1C(C(OB1c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C)C)(C)C
• Title of publication: Zinc catalysed electrophilic C-H borylation of heteroarenes
• Authors of publication: Grundy, Matthew; Yuan, Kang; Nichol, Gary Stephen; Ingleson, Michael James
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 19.26 ± 0.005 Å
• b: 12.118 ± 0.003 Å
• c: 19.857 ± 0.007 Å
• α: 90°
• β: 118.607 ± 0.005°
• γ: 90°
• Cell volume: 4069 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No