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Information card for entry 4121168
Preview
| Coordinates | 4121168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H42 N O4 P2 Rh |
|---|---|
| Calculated formula | C50 H42 N O4 P2 Rh |
| SMILES | [Rh]1([P](c2ccccc2)(c2ccccc2)c2ccccc2c2c([P]1(c1ccccc1)c1ccccc1)cccc2)([n]1ccccc1)OC(=O)c1c(cccc1OC)OC |
| Title of publication | Methoxy-Directed Aryl-to-Aryl 1,3-Rhodium Migration |
| Authors of publication | Jing Zhang; Jun-Feng Liu; Angel Ugrinov; Anthony F. X. Pillai; Zhong-Ming Sun; Pinjing Zhao |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 17270 - 17273 |
| a | 13.0849 ± 0.0009 Å |
| b | 13.2803 ± 0.0009 Å |
| c | 14.9486 ± 0.0011 Å |
| α | 78.037 ± 0.001° |
| β | 70.508 ± 0.001° |
| γ | 87.384 ± 0.001° |
| Cell volume | 2394.8 ± 0.3 Å3 |
| Cell temperature | 566 ± 2 K |
| Ambient diffraction temperature | 566 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121168.cif |
| 179013 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11. |
4121168.cif |
| 107345 | 2014-03-18 | cif/ Adding structures of 4121168 via cif-deposit CGI script. |
4121168.cif |
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Users of the data should acknowledge the original authors of the
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