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Information card for entry 4114413
Preview
Coordinates | 4114413.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H42 Cl Ir N O2 P |
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Calculated formula | C44 H42 Cl Ir N O2 P |
SMILES | [Ir]123(Cl)([P]4(Oc5ccc6ccccc6c5c5c(O4)ccc4ccccc54)N([C@H](C)c4ccccc4)[C@H](C)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[Ir]123(Cl)([P]4(Oc5ccc6ccccc6c5c5c(O4)ccc4ccccc54)N([C@@H](C)c4ccccc4)[C@@H](C)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4 |
Title of publication | Identification of an Activated Catalyst in the Iridium-Catalyzed Allylic Amination and Etherification. Increased Rates, Scope, and Selectivity |
Authors of publication | Christoph A. Kiener; Chutian Shu; Christopher Incarvito; John F. Hartwig |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 14272 - 14273 |
a | 11.608 ± 0.002 Å |
b | 11.884 ± 0.002 Å |
c | 14.13 ± 0.003 Å |
α | 98.34 ± 0.03° |
β | 103.13 ± 0.03° |
γ | 105.27 ± 0.03° |
Cell volume | 1787.2 ± 0.8 Å3 |
Cell temperature | 183 ± 2 K |
Ambient diffraction temperature | 183 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0456 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0775 |
Weighted residual factors for all reflections included in the refinement | 0.083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178915 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44. |
4114413.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114413.cif |
67727 | 2012-10-02 | cif/ Adding structures of 4114413 via cif-deposit CGI script. |
4114413.cif |
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Users of the data should acknowledge the original authors of the
structural data.