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Information card for entry 4117598
Preview
| Coordinates | 4117598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H51 Ge N |
|---|---|
| Calculated formula | C49 H51 Ge N |
| SMILES | [GeH](c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C#N |
| Title of publication | A Germanium Isocyanide Complex Featuring (n → π*) Back-Bonding and Its Conversion to a Hydride/Cyanide Product via C-H Bond Activation under Mild Conditions |
| Authors of publication | Zachary D. Brown; Petra Vasko; James C. Fettinger; Heikki M. Tuononen; Philip P. Power |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 4045 - 4048 |
| a | 8.9615 ± 0.0004 Å |
| b | 10.099 ± 0.0005 Å |
| c | 23.368 ± 0.0011 Å |
| α | 80.126 ± 0.001° |
| β | 89.784 ± 0.001° |
| γ | 67.889 ± 0.001° |
| Cell volume | 1926.01 ± 0.16 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| 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 |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117598.cif |
| 178946 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/75. |
4117598.cif |
| 74718 | 2013-03-03 | cif/ Adding structures of 4117598 via cif-deposit CGI script. |
4117598.cif |
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Users of the data should acknowledge the original authors of the
structural data.