Information card for entry 4107454

Structure parameters

• Formula: C28 H49 Cl P2 Rh
• Calculated formula: C28 H47 Cl P2 Rh
• SMILES: [Rh]12(Cl)([P]3([C@H]4CC[C@@H]3C[CH]1=[CH]2C4)C1CCCCC1)[P]1([C@H]2CC[C@@H]1CCCC2)C1CCCCC1
• Title of publication: Rh(I)-Catalyzed Arylation of Heterocycles via C-H Bond Activation: Expanded Scope through Mechanistic Insight
• Authors of publication: Jared C. Lewis; Ashley M. Berman; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2493 - 2500
• a: 10.2198 ± 0.0019 Å
• b: 24.877 ± 0.005 Å
• c: 11.625 ± 0.002 Å
• α: 90°
• β: 105.398 ± 0.005°
• γ: 90°
• Cell volume: 2849.4 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0892
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.775 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No