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Information card for entry 4068037
Preview
| Coordinates | 4068037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [(dippe)Ni(η2-Cα,Cβ-bis-(4-methoxybenzylidene)acetone)] |
|---|---|
| Formula | C33 H50 Ni O3 P2 |
| Calculated formula | C33 H50 Ni O3 P2 |
| SMILES | c1(ccc(cc1)OC)/C=C/C(=O)[CH]1=[CH](c2ccc(cc2)OC)[Ni]21[P](C(C)C)(C(C)C)CC[P]2(C(C)C)C(C)C |
| Title of publication | Nickel-Catalyzed Alkylation and Transfer Hydrogenation of α,β-Unsaturated Enones with Methanol |
| Authors of publication | Castellanos-Blanco, Nahury; Flores-Alamo, Marcos; García, Juventino J. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 2 |
| Pages of publication | 680 |
| a | 8.351 ± 0.0004 Å |
| b | 8.7651 ± 0.0005 Å |
| c | 22.6641 ± 0.0012 Å |
| α | 79.568 ± 0.004° |
| β | 84.781 ± 0.004° |
| γ | 85.861 ± 0.004° |
| Cell volume | 1622.14 ± 0.15 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| 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 |
|---|---|---|---|
| 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. |
4068037.cif |
| 178506 | 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 4/06/80. |
4068037.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068037.cif |
| 38065 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4068033, 4068034, 4068035, 4068036, 4068037 via cif-deposit CGI script. |
4068037.cif |
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