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Information card for entry 4064298
Preview
Coordinates | 4064298.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C110 H88 Ir2 N8 O2 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4064298.html
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Users of the data should acknowledge the original authors of the
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