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Information card for entry 1545094
Preview
| Coordinates | 1545094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H50 Br Cl2 N3 O2 P2 Pd |
|---|---|
| Calculated formula | C46 H50 Br Cl2 N3 O2 P2 Pd |
| SMILES | [Pd]1(Br)([P@](C(C)(C)C)(C)c2nc3c(nc2[P@@](=O)(C(C)(C)C)C)cccc3)[N]2=C(Cc3cc(Cl)ccc13)c1ccc(Cl)cc1O[C@H]2c1ccccc1.c1(ccccc1)C |
| Title of publication | A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions |
| Authors of publication | Ji, Yining; Li, Hongming; Hyde, Alan M.; Chen, Qinghao; Belyk, Kevin M.; Lexa, Katrina W.; Yin, Jingjun; Sherer, Edward C.; Williamson, R. Thomas; Brunskill, Andrew; Ren, Sumei; Campeau, Louis-Charles; Davies, Ian W.; Ruck, Rebecca T. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 2841 |
| a | 12.7416 ± 0.0003 Å |
| b | 15.3629 ± 0.0004 Å |
| c | 22.5851 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4420.99 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0214 |
| Residual factor for significantly intense reflections | 0.0205 |
| Weighted residual factors for significantly intense reflections | 0.0506 |
| Weighted residual factors for all reflections included in the refinement | 0.0511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1545094.cif |
| 195013 | 2017-04-05 | cif/ Updating files of 1545094, 1545095, 1545096 Original log message: Adding full bibliography for 1545094--1545096.cif. |
1545094.cif |
| 190763 | 2017-01-20 | cif/ Adding structures of 1545094, 1545095, 1545096 via cif-deposit CGI script. |
1545094.cif |
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