Information card for entry 4134399

Structure parameters

• Formula: C22 H29 O2 Rh
• Calculated formula: C22 H29 O2 Rh
• SMILES: [Rh]123456(OC(=O)C)([CH](=[CH]1C)C2c1ccccc1)[c]1([c]4([c]3([c]6([c]51C)C)C)C)C
• 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: 7.2611 ± 0.0002 Å
• b: 14.6975 ± 0.0003 Å
• c: 18.0948 ± 0.0005 Å
• α: 90°
• β: 95.564 ± 0.002°
• γ: 90°
• Cell volume: 1921.98 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0371
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No