Information card for entry 4127061

Structure parameters

• Common name: Compound11
• Chemical name: Compound11
• Formula: C66 H73 O2 P2 Rh Si
• Calculated formula: C66 H73 O2 P2 Rh Si
• SMILES: [CH]12=[CH]([C@@H]3C[C@H]1CC3)[Rh]12([Si](CC)(CC)OC23CC4CC(CC(C2)C4)C3)[P](c2ccccc2)(c2cccc3C(c4cccc(c4Oc23)[P]1(c1ccccc1)c1ccccc1)(C)C)c1ccccc1.c1ccccc1
• Title of publication: Rhodium-Catalyzed Regioselective Silylation of Alkyl C-H Bonds for the Synthesis of 1,4-Diols.
• Authors of publication: Karmel, Caleb; Li, Bi-Jie; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 18.4691 ± 0.0015 Å
• b: 13.1762 ± 0.001 Å
• c: 25.638 ± 0.002 Å
• α: 90°
• β: 95.478 ± 0.004°
• γ: 90°
• Cell volume: 6210.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No