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Information card for entry 4065065
Preview
| Coordinates | 4065065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H76 F6 Ni O20 P4 S2 |
|---|---|
| Calculated formula | C70 H76 F6 Ni O20 P4 S2 |
| SMILES | O=S(=O)([O-])C(F)(F)F.O=P(c1ccccc1)(Oc1cc(ccc1)OP(=[O][Ni]([OH2])([O]=P(Oc1cc(ccc1)OP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([OH2])([OH2])[OH2])(c1ccccc1)c1ccccc1)c1ccccc1.CCOCC.FC(F)(F)S(=O)(=O)[O-].CCOCC |
| Title of publication | Hydroamination and Alcoholysis of Acrylonitrile Promoted by the Pincer Complex {κP,κC,κP-2,6-(Ph2PO)2C6H3}Ni(OSO2CF3) |
| Authors of publication | Salah, Abderrahmen B.; Offenstein, Caroline; Zargarian, Davit |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 20 |
| Pages of publication | 5352 |
| a | 11.5099 ± 0.0004 Å |
| b | 13.1896 ± 0.0004 Å |
| c | 14.4315 ± 0.0005 Å |
| α | 66.105 ± 0.002° |
| β | 83.163 ± 0.002° |
| γ | 66.897 ± 0.002° |
| Cell volume | 1840.36 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1647 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4065065.cif |
| 178503 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/50. |
4065065.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065065.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065065.cif |
| 33149 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065062, 4065063, 4065064, 4065065 via cif-deposit CGI script. |
4065065.cif |
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Users of the data should acknowledge the original authors of the
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