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Information card for entry 4117933
Preview
| Coordinates | 4117933.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H55 Cl N3 Rh |
|---|---|
| Calculated formula | C40 H55 Cl N3 Rh |
| Title of publication | Ligand-Controlled Regioselectivity in the Hydrothiolation of Alkynes by Rhodium N-Heterocyclic Carbene Catalysts |
| Authors of publication | Andrea Di Giuseppe; Ricardo Castarlenas; Jesús J. Pérez-Torrente; Marcello Crucianelli; Victor Polo; Rodrigo Sancho; Fernando J. Lahoz; Luis A. Oro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 8171 - 8183 |
| a | 10.374 ± 0.003 Å |
| b | 10.874 ± 0.003 Å |
| c | 17.559 ± 0.004 Å |
| α | 85.301 ± 0.003° |
| β | 75.467 ± 0.003° |
| γ | 72.538 ± 0.003° |
| Cell volume | 1829 ± 0.8 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 | 0.0893 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117933.cif |
| 178950 | 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 4/11/79. |
4117933.cif |
| 75071 | 2013-03-06 | cif/ Adding structures of 4117933 via cif-deposit CGI script. |
4117933.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.