Information card for entry 1515232

Structure parameters

• Formula: C23.5 H27 Cl F6 N2 Rh Sb
• Calculated formula: C23.5 H27 Cl F6 N2 Rh Sb
• SMILES: [Rh]12345([n]6c(c7c1cccc7)cccc6)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Sb](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Mechanistic understanding of Rh-catalyzed N-sulfonylaldimine insertion into aryl C‒H bonds
• Authors of publication: Li, Yang; Zhang, Xi-Sha; Li, Hu; Wang, Wen-Hua; Chen, Kang; Li, Bi-Jie; Shi, Zhang-Jie
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1634
• a: 24.2 ± 0.003 Å
• b: 13.427 ± 0.0016 Å
• c: 16.2572 ± 0.0019 Å
• α: 90°
• β: 95.747 ± 0.002°
• γ: 90°
• Cell volume: 5256 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0684
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No