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Information card for entry 4117461
Preview
| Coordinates | 4117461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C77 H50 B F24 O2 P2 Rh S |
|---|---|
| Calculated formula | C77 H50 B F24 O2 P2 Rh S |
| Title of publication | Aryl Methyl Sulfides as Substrates for Rhodium-Catalyzed Alkyne Carbothiolation: Arene Functionalization with Activating Group Recycling |
| Authors of publication | Joel F. Hooper; Adrian B. Chaplin; Carlos González-Rodríguez; Amber L. Thompson; Andrew S. Weller; Michael C. Willis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 2906 - 2909 |
| a | 11.6512 ± 0.0003 Å |
| b | 18.6314 ± 0.0006 Å |
| c | 19.4202 ± 0.0008 Å |
| α | 117.813 ± 0.004° |
| β | 91.16 ± 0.003° |
| γ | 102.919 ± 0.003° |
| Cell volume | 3596.2 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0966 |
| Residual factor for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections | 0.2405 |
| Weighted residual factors for significantly intense reflections | 0.216 |
| Weighted residual factors for all reflections included in the refinement | 0.2405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9382 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288252 (current) | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9842. This change affected only the misspelt variants of the '_diffrn_measurement_device_type' data name. |
4117461.cif |
| 178945 | 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 4/11/74. |
4117461.cif |
| 74560 | 2013-03-01 | cif/ Adding structures of 4117461 via cif-deposit CGI script. |
4117461.cif |
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Users of the data should acknowledge the original authors of the
structural data.