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Information card for entry 4063567
Preview
| Coordinates | 4063567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178530 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/35. |
4063567.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063567.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063567.cif |
| 24999 | 2011-09-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4063567 via cif-deposit CGI script. |
4063567.cif |
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