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Information card for entry 4063564
Preview
Coordinates | 4063564.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H47 Ir N4 O2 |
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Calculated formula | C56 H47 Ir N4 O2 |
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(cc1)OC.CO |
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 | 19.2067 ± 0.001 Å |
b | 19.2067 ± 0.001 Å |
c | 25.478 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 9398.8 ± 1.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 80 |
Hermann-Mauguin space group symbol | I 41 |
Hall space group symbol | I 4bw |
Residual factor for all reflections | 0.0409 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0603 |
Weighted residual factors for all reflections included in the refinement | 0.0655 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4063564.html
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