Information card for entry 4126153

Structure parameters

• Common name: compound4
• Chemical name: compound4
• Formula: C57 H63 O P2 Rh S Si
• Calculated formula: C57 H63 O P2 Rh S Si
• SMILES: c1(ccccc1)[P]1(c2ccccc2)C2=C([C@]3(C([C@@H]2CC3)(C)C)C)c2c(C)sc(c2[P](c2ccccc2)(c2ccccc2)[RhH2]1[Si](CC)(CC)OC(c1ccccc1)c1ccccc1)C
• Title of publication: Mechanistic Studies on Rhodium-Catalyzed Enantioselective Silylation of Aryl C-H Bonds.
• Authors of publication: Lee, Taegyo; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 13
• Pages of publication: 4879 - 4886
• a: 22.12 ± 0.0017 Å
• b: 22.8814 ± 0.0016 Å
• c: 9.7523 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4936 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No