Information card for entry 4132078

Structure parameters

• Formula: C87 H66 Cl13 Ir N2 O7 P2
• Calculated formula: C87 H66 Cl13 Ir N2 O7 P2
• Title of publication: Allenylic Carbonates in Enantioselective Iridium-Catalyzed Alkylations.
• Authors of publication: Petrone, David A.; Isomura, Mayuko; Franzoni, Ivan; Rössler, Simon L; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4697 - 4704
• a: 28.2502 ± 0.0004 Å
• b: 12.9485 ± 0.0001 Å
• c: 28.5346 ± 0.0004 Å
• α: 90°
• β: 117.361 ± 0.002°
• γ: 90°
• Cell volume: 9270.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.583
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No