Information card for entry 4123288

Structure parameters

• Formula: C58 H56 Cl6 Ir2 O4 P4
• Calculated formula: C58 H56 Cl6 Ir2 O4 P4
• SMILES: [Ir]1([P](c2ccccc2)(CCC[P]([Ir]2(#C[O])([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)OO2)(c1ccccc1)c1ccccc1)c1ccccc1)(Cl)C#[O].ClCCl.ClCCl
• Title of publication: Experimental and theoretical mechanistic investigation of the iridium-catalyzed dehydrogenative decarbonylation of primary alcohols.
• Authors of publication: Olsen, Esben P. K.; Singh, Thishana; Harris, Pernille; Andersson, Pher G.; Madsen, Robert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 834 - 842
• a: 13.0362 ± 0.0003 Å
• b: 25.6332 ± 0.0004 Å
• c: 17.1736 ± 0.0003 Å
• α: 90°
• β: 90.335 ± 0.002°
• γ: 90°
• Cell volume: 5738.62 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No