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Information card for entry 4110167
Preview
| Coordinates | 4110167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H43 B Ir N7 |
|---|---|
| Calculated formula | C41 H43 B Ir N7 |
| SMILES | [Ir]1234([n]5n(ccc5c5c(cc(cc5C)C)C3)[BH](n3[n]1c(cc3)c1c(cc(cc1C)C)C4)n1[n]2c(cc1)c1c(cc(cc1C)C)C)=C1NC=CC=C1 |
| Title of publication | Rearrangement of Pyridine to Its 2-Carbene Tautomer Mediated by Iridium |
| Authors of publication | Eleuterio Álvarez; Salvador Conejero; Patricia Lara; Jorge A. López; Margarita Paneque; Ana Petronilho; Manuel L. Poveda; Diego del Río; Oracio Serrano; Ernesto Carmona |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 14130 - 14131 |
| a | 10.055 ± 0.0005 Å |
| b | 12.9426 ± 0.0006 Å |
| c | 13.8766 ± 0.0007 Å |
| α | 82.188 ± 0.002° |
| β | 84.577 ± 0.002° |
| γ | 78.367 ± 0.002° |
| Cell volume | 1748.17 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0612 |
| Weighted residual factors for all reflections included in the refinement | 0.0641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178872 (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 4/11/01. |
4110167.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110167.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110167.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110167.cif |
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Users of the data should acknowledge the original authors of the
structural data.