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Information card for entry 4083164
Preview
| Coordinates | 4083164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 N P2 S |
|---|---|
| Calculated formula | C31 H27 N P2 S |
| SMILES | P(N(P(c1ccccc1)c1ccccc1)c1ccc(SC)cc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Combined Experimental and Theoretical Study of Bis(diphenylphosphino)(N-thioether)amine-Type Ligands in Nickel(II) Complexes for Catalytic Ethylene Oligomerization |
| Authors of publication | Ghisolfi, Alessio; Fliedel, Christophe; Rosa, Vitor; Monakhov, Kirill Yu.; Braunstein, Pierre |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 10 |
| Pages of publication | 2523 |
| a | 8.3103 ± 0.0003 Å |
| b | 18.3198 ± 0.0009 Å |
| c | 9.518 ± 0.0003 Å |
| α | 90° |
| β | 114.573 ± 0.002° |
| γ | 90° |
| Cell volume | 1317.81 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4083164.cif |
| 178720 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/31. |
4083164.cif |
| 115868 | 2014-06-05 | cif/ Updating files of 4083164, 4083165, 4083166, 4083167, 4083168, 4083169, 4083170 Original log message: Adding full bibliography for 4083164--4083170.cif. |
4083164.cif |
| 112949 | 2014-05-07 | cif/ Adding structures of 4083164, 4083165, 4083166, 4083167, 4083168, 4083169, 4083170 via cif-deposit CGI script. |
4083164.cif |
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Users of the data should acknowledge the original authors of the
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