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Information card for entry 4079522
Preview
| Coordinates | 4079522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H46 B Cl Ir N5 |
|---|---|
| Calculated formula | C46 H46 B Cl Ir N5 |
| SMILES | [Ir]12345([n]6n(ccc6)Cc6[n]1nn(c6)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Catalyzed Tandem C‒N/C‒C Bond Formation for the Synthesis of Tricyclic Indoles using Ir(III) Pyrazolyl-1,2,3-Triazolyl Complexes |
| Authors of publication | Wong, Chin Min; Vuong, Khuong Q.; Gatus, Mark R. D.; Hua, Carol; Bhadbhade, Mohan; Messerle, Barbara A. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 21 |
| Pages of publication | 7500 |
| a | 12.0829 ± 0.0005 Å |
| b | 24.4058 ± 0.001 Å |
| c | 13.3522 ± 0.0005 Å |
| α | 90° |
| β | 93.701 ± 0.002° |
| γ | 90° |
| Cell volume | 3929.3 ± 0.3 Å3 |
| Cell temperature | 156 ± 2 K |
| Ambient diffraction temperature | 156 ± 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 | 0.0182 |
| Residual factor for significantly intense reflections | 0.0167 |
| Weighted residual factors for significantly intense reflections | 0.0408 |
| Weighted residual factors for all reflections included in the refinement | 0.0416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178684 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/95. |
4079522.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079522.cif |
| 72465 | 2013-01-21 | cif/ Adding structures of 4079518, 4079519, 4079520, 4079521, 4079522, 4079523, 4079524, 4079525, 4079526, 4079527 via cif-deposit CGI script. |
4079522.cif |
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Users of the data should acknowledge the original authors of the
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