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Information card for entry 7047294
Preview
| Coordinates | 7047294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (TBA)2[Pd2I6] |
|---|---|
| Formula | C32 H72 I6 N2 Pd2 |
| Calculated formula | C32 H72 I6 N2 Pd2 |
| SMILES | [I]1[Pd](I)(I)[I][Pd]1(I)I.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | The Heck reaction as a tool to expand polyoxovanadates towards thiol-sensitive organic-inorganic hybrid fluorescent switches. |
| Authors of publication | Linnenberg, Oliver; Mayerl, Lisa; Monakhov, Kirill Yu |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 41 |
| Pages of publication | 14402 - 14407 |
| a | 14.5016 ± 0.0006 Å |
| b | 13.7745 ± 0.0005 Å |
| c | 23.8492 ± 0.0009 Å |
| α | 90° |
| β | 101.721 ± 0.001° |
| γ | 90° |
| Cell volume | 4664.6 ± 0.3 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7047294.cif |
| 298703 | 2025-04-03 | cif/7: Fixing Z values and formulae |
7047294.cif |
| 229345 | 2019-11-17 | cif/ Updating files of 7047293, 7047294, 7047295 Original log message: Adding full bibliography for 7047293--7047295.cif. |
7047294.cif |
| 209895 | 2018-08-18 | cif/ Adding structures of 7047293, 7047294, 7047295 via cif-deposit CGI script. |
7047294.cif |
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Users of the data should acknowledge the original authors of the
structural data.