Information card for entry 4519091

Structure parameters

• Formula: C32 H26 B Br Cl3 F4 N O
• Calculated formula: C32 H26 B Br Cl3 F4 N O
• SMILES: [Br+]1c2c(c3c(NC(=O)C(C)(C)C)ccc4c3cccc4)c3ccccc3cc2c2c1cccc2.ClC(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Chiral Hypervalent Bromine(III) (Bromonium Salt): Hydrogen- and Halogen-Bonding Bifunctional Asymmetric Catalysis by Diaryl-λ3-bromanes
• Authors of publication: Yoshida, Yasushi; Mino, Takashi; Sakamoto, Masami
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 13028 - 13033
• a: 10.76 ± 0.0003 Å
• b: 10.7865 ± 0.0003 Å
• c: 13.7635 ± 0.0004 Å
• α: 90°
• β: 104.181 ± 0.002°
• γ: 90°
• Cell volume: 1548.75 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.686
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No