Information card for entry 4513932

Structure parameters

• Formula: C28 H32 F6 N2 O3 Rh S Sb
• Calculated formula: C28 H32 F6 N2 O3 Rh S Sb
• SMILES: [Rh]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)([n]1ccccc1c1ccccc1N5S(=O)(=O)c1ccc(C)cc1)[OH2].[F-][Sb](F)(F)(F)(F)F
• Title of publication: Chelation-Assisted Rhodium-Catalyzed Direct Amidation with Amidobenziodoxolones: C(sp2)‒H, C(sp3)‒H, and Late-Stage Functionalizations
• Authors of publication: Hu, Xu-Hong; Yang, Xiao-Fei; Loh, Teck-Peng
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5930
• a: 13.8177 ± 0.0016 Å
• b: 16.467 ± 0.002 Å
• c: 14.0445 ± 0.0017 Å
• α: 90°
• β: 109.613 ± 0.0017°
• γ: 90°
• Cell volume: 3010.2 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No