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Information card for entry 4087387
Preview
| Coordinates | 4087387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H76 N2 P4 Pd2 |
|---|---|
| Calculated formula | C44 H76 N2 P4 Pd2 |
| SMILES | c1(ccncc1)[CH]1=[CH](c2ccc([CH]3=[CH](c4ccncc4)[Pd]3([P](CC)(CC)CC)[P](CC)(CC)CC)cc2)[Pd]1([P](CC)(CC)CC)[P](CC)(CC)CC |
| Title of publication | Generation of Mono- and Bimetallic Palladium Complexes and Mechanistic Insight into an Operative Metal Ring-Walking Process |
| Authors of publication | Orbach, Meital; Shankar, Sreejith; Zenkina, Olena V.; Milko, Petr; Diskin-Posner, Yael; van der Boom, Milko E. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 6 |
| Pages of publication | 1098 |
| a | 13.4324 ± 0.0006 Å |
| b | 14.6205 ± 0.0008 Å |
| c | 12.1455 ± 0.0006 Å |
| α | 90° |
| β | 93.81 ± 0.002° |
| γ | 90° |
| Cell volume | 2380 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0391 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
4087387.cif |
| 236764 | 2019-11-24 | cif/ Adding structures of 4087387, 4087388 via cif-deposit CGI script. |
4087387.cif |
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Users of the data should acknowledge the original authors of the
structural data.