Information card for entry 4134397

Structure parameters

• Formula: C20 H26 Cl Rh
• Calculated formula: C20 H26 Cl Rh
• SMILES: [Rh]123456(Cl)([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)C([CH]5=[CH]6C)c1ccccc1
• Title of publication: The Mechanism of Rhodium-Catalyzed Allylic C-H Amination.
• Authors of publication: Harris, Robert J.; Park, Jiyong; Nelson, Taylor A. F.; Iqbal, Nafees; Salgueiro, Daniel C.; Bacsa, John; MacBeth, Cora E.; Baik, Mu-Hyun; Blakey, Simon B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5842 - 5851
• a: 7.4511 ± 0.001 Å
• b: 12.8249 ± 0.001 Å
• c: 18.6937 ± 0.001 Å
• α: 90°
• β: 94.11 ± 0.01°
• γ: 90°
• Cell volume: 1781.8 ± 0.3 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0221
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No