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Information card for entry 4120940
Preview
| Coordinates | 4120940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H65 Br Ge2 N4 O2 |
|---|---|
| Calculated formula | C44 H65 Br Ge2 N4 O2 |
| SMILES | [Ge]1(Oc2c(Br)c(O[Ge]3[N](=C(N3C(C)(C)C)c3ccccc3)C(C)(C)C)c(cc2C(C)(C)C)C(C)(C)C)[N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C |
| Title of publication | From Bis(silylene) and Bis(germylene) Pincer-Type Nickel(II) Complexes to Isolable Intermediates of the Nickel-Catalyzed Sonogashira Cross-Coupling Reaction |
| Authors of publication | Daniel Gallego; Andreas Brück; Elisabeth Irran; Florian Meier; Martin Kaupp; Matthias Driess; John F. Hartwig |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 15617 - 15626 |
| a | 10.5224 ± 0.0005 Å |
| b | 13.4646 ± 0.0006 Å |
| c | 17.1624 ± 0.0006 Å |
| α | 105.524 ± 0.004° |
| β | 99.379 ± 0.003° |
| γ | 97.497 ± 0.004° |
| Cell volume | 2272.45 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120940.cif |
| 178986 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09. |
4120940.cif |
| 107049 | 2014-03-17 | cif/ Adding structures of 4120940 via cif-deposit CGI script. |
4120940.cif |
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Users of the data should acknowledge the original authors of the
structural data.