Information card for entry 4067252

Structure parameters

• Formula: C26 H36 Cl6 Ir2 O13
• Calculated formula: C13 H16.5 Cl3 Ir O6.5
• Title of publication: Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study
• Authors of publication: Bischof, Steven M.; Ess, Daniel H.; Meier, Steven K.; Oxgaard, Jonas; Nielsen, Robert J.; Bhalla, Gaurav; Goddard, William A.; Periana, Roy A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 742
• a: 7.9845 ± 0.0012 Å
• b: 23.481 ± 0.004 Å
• c: 10.7492 ± 0.0016 Å
• α: 90°
• β: 106.231 ± 0.003°
• γ: 90°
• Cell volume: 1935 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No