Information card for entry 4105233

Structure parameters

• Formula: C45 H52 Cl5 N O4 P Rh
• Calculated formula: C45 H52 Cl5 N O4 P Rh
• SMILES: C1([C@H]2[C@H](C(c3ccccc3)(c3ccccc3)O[P](N3CCCC3)(O1)[Rh]134([CH]5=[CH]1CC[CH]3=[CH]4CC5)Cl)OC(C)(C)O2)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• 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: 10.8926 ± 0.0007 Å
• b: 18.1189 ± 0.0011 Å
• c: 11.223 ± 0.0007 Å
• α: 90°
• β: 91.835 ± 0.003°
• γ: 90°
• Cell volume: 2213.9 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No