Information card for entry 4120549

Structure parameters

• Formula: C28 H32 F6 N2 O3 Rh S Sb
• Calculated formula: C28 H32 F6 N2 O3 Rh S Sb
• SMILES: [Rh]12345([OH2])([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[n]1ccccc1c1ccccc1N5S(=O)(=O)c1ccc(C)cc1.[Sb](F)(F)(F)(F)(F)[F-]
• Title of publication: Mechanistic studies of the rhodium-catalyzed direct C-h amination reaction using azides as the nitrogen source.
• Authors of publication: Park, Sae Hume; Kwak, Jaesung; Shin, Kwangmin; Ryu, Jaeyune; Park, Yoonsu; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 6
• Pages of publication: 2492 - 2502
• a: 8.9637 ± 0.0004 Å
• b: 23.4452 ± 0.001 Å
• c: 14.728 ± 0.0006 Å
• α: 90°
• β: 92.17 ± 0.001°
• γ: 90°
• Cell volume: 3093 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No