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Information card for entry 4034595
Preview
| Coordinates | 4034595.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C82 H100 Dy2 F6 N12 Ni2 O26 S2 |
|---|---|
| Calculated formula | C82 H100 Dy2 F6 N12 Ni2 O26 S2 |
| SMILES | C[O]1c2cccc3c2[O]2[Dy]4561([N](=Cc1cccc(OC)c1O4)c1ccccc1[O]15[Ni]452([N](=C3)c2ccccc2[O]4[Dy]2347([N](=Cc8cccc(OC)c8O4)c4ccccc4[O]57[Ni]451([N](=Cc1cccc(c1[O]34)[O]2C)c1ccccc1[O]65)[O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C |
| Title of publication | Solvent-Free Synthesis and Key Intermediate Isolation in Ni<sub>2</sub>Dy<sub>2</sub> Catalyst Development in the Domino Ring-Opening Electrocyclization Reaction of Furfural and Amines. |
| Authors of publication | Sampani, Stavroula I.; McGown, Andrew; Vargas, Alfredo; Abdul-Sada, Alaa; Tizzard, Graham J.; Coles, Simon J.; Spencer, John; Kostakis, George E. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6858 - 6867 |
| a | 16.7112 ± 0.0006 Å |
| b | 18.8566 ± 0.0007 Å |
| c | 15.79 ± 0.0006 Å |
| α | 90° |
| β | 110.115 ± 0.004° |
| γ | 90° |
| Cell volume | 4672.2 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1529 |
| Weighted residual factors for all reflections included in the refinement | 0.1655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034595.cif |
| 223081 | 2019-11-04 | cif/ Adding structures of 4034595, 4034596 via cif-deposit CGI script. |
4034595.cif |
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Users of the data should acknowledge the original authors of the
structural data.