Information card for entry 4105229

Structure parameters

• Formula: C34 H50 Cl N O2 P Rh
• Calculated formula: C34 H50 Cl N O2 P Rh
• SMILES: c1c(c2c(c(c1C)C)c1c(c(cc(c1C)C)C(C)(C)C)O[P](N(C)C)(O2)[Rh]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl)C(C)(C)C
• Title of publication: Enantioselective Rhodium-Catalyzed [2 + 2 + 2] Cycloadditions of Terminal Alkynes and Alkenyl Isocyanates: Mechanistic Insights Lead to a Unified Model that Rationalizes Product Selectivity
• Authors of publication: Derek M. Dalton; Kevin M. Oberg; Robert T. Yu; Ernest E. Lee; Stéphane Perreault; Mark Emil Oinen; Melissa L. Pease; Guillaume Malik; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15717 - 15728
• a: 10.4105 ± 0.0005 Å
• b: 10.8685 ± 0.0006 Å
• c: 16.5368 ± 0.001 Å
• α: 77.003 ± 0.003°
• β: 76.36 ± 0.002°
• γ: 64.354 ± 0.002°
• Cell volume: 1622.99 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No