Information card for entry 4063567

Structure parameters

• Formula: C57 H49 Cl3 Ir N5 O4
• Calculated formula: C57 H49 Cl3 Ir N5 O4
• SMILES: [Ir]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)c1ccc(N(=O)=O)cc1.CO.CO.C(Cl)(Cl)Cl
• 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: 17.819 ± 0.003 Å
• b: 13.421 ± 0.003 Å
• c: 21.519 ± 0.004 Å
• α: 90°
• β: 97.439 ± 0.004°
• γ: 90°
• Cell volume: 5102.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No