Information card for entry 1515233

Structure parameters

• Formula: C35 H36 F6 N2 O2 Rh S Sb
• Calculated formula: C35 H36 F6 N2 O2 Rh S Sb
• SMILES: [Rh]234567([O]=S(=O)(N3C(c1c(c3[n]2cccc3)cccc1)c1ccccc1)c1ccc(cc1)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[Sb](F)(F)(F)(F)([F-])F
• 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: 18.507 ± 0.007 Å
• b: 10.873 ± 0.004 Å
• c: 17.673 ± 0.007 Å
• α: 90°
• β: 103.416 ± 0.008°
• γ: 90°
• Cell volume: 3459 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.1336
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No