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Information card for entry 4516719
Preview
| Coordinates | 4516719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H40 Cl2 N2 Ni O5 |
|---|---|
| Calculated formula | C22 H40 Cl2 N2 Ni O5 |
| SMILES | c12cc(cc[n]1[Ni]([OH2])([OH2])([n]1c2cc(cc1)C(C)(C)C)([OH2])[OH2])C(C)(C)C.O1CCCC1.[Cl-].[Cl-] |
| Title of publication | 1,4-Dihydropyridines as Alkyl Radical Precursors: Introducing the Aldehyde Feedstock to Nickel/Photoredox Dual Catalysis. |
| Authors of publication | Gutiérrez-Bonet, Álvaro; Tellis, John C.; Matsui, Jennifer K.; Vara, Brandon A.; Molander, Gary A. |
| Journal of publication | ACS catalysis |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 8004 - 8008 |
| a | 13.0843 ± 0.0009 Å |
| b | 30.4 ± 0.002 Å |
| c | 6.6223 ± 0.0005 Å |
| α | 90° |
| β | 92.47 ± 0.002° |
| γ | 90° |
| Cell volume | 2631.7 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.1639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516719.cif |
| 288221 | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_exptl_crystal_colour' data name. |
4516719.cif |
| 239486 | 2019-11-24 | cif/ Adding structures of 4516719 via cif-deposit CGI script. |
4516719.cif |
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Users of the data should acknowledge the original authors of the
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