Information card for entry 4063563

Structure parameters

• Formula: C54 H41 Ir N4
• Calculated formula: C54 H41 Ir N4
• Title of publication: Base-Promoted Selective Aryl C‒Br and C‒I Bond Cleavage by Iridium(III) Porphyrin: Reduction of IrIII‒OH to IrIIfor Metalloradical Ipso Substitution of Aryl‒Halogen Bonds
• Authors of publication: Cheung, Chi Wai; Chan, Kin Shing
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4269
• a: 11.3189 ± 0.0019 Å
• b: 12.05 ± 0.002 Å
• c: 19 ± 0.004 Å
• α: 76.108 ± 0.005°
• β: 72.703 ± 0.003°
• γ: 71.709 ± 0.003°
• Cell volume: 2318.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No