Information card for entry 4064298

Structure parameters

• Formula: C110 H88 Ir2 N8 O2
• Calculated formula: C110 H88 Ir2 N8 O2
• SMILES: c12=C(c3n4c(C(=c5[n]6c(C(=c7ccc8=C(c(cc1)[n]2[Ir]46(n78)([OH]C)c1ccc(cc1)c1ccc(cc1)[Ir]124(n6c7=C(c8[n]4c(=C(c4n2c(C(=c2ccc(C(=c6cc7)c6ccc(cc6)C)[n]12)c1ccc(cc1)C)cc4)c1ccc(cc1)C)cc8)c1ccc(cc1)C)[OH]C)c1ccc(cc1)C)c1ccc(cc1)C)cc5)c1ccc(cc1)C)cc3)c1ccc(cc1)C
• Title of publication: Base-Promoted Selective Aryl Carbon−Bromine Bond Cleavage by Iridium(III) Porphyrin for Iridium(III) Porphyrin Aryl Synthesis: A Metalloradical Ipso Addition−Elimination Mechanism
• Authors of publication: Cheung, Chi Wai; Chan, Kin Shing
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1768
• a: 15.373 ± 0.009 Å
• b: 19.751 ± 0.012 Å
• c: 17.321 ± 0.01 Å
• α: 90°
• β: 96.782 ± 0.01°
• γ: 90°
• Cell volume: 5222 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No