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Information card for entry 1545912
Preview
| Coordinates | 1545912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H61 N6 Si3 |
|---|---|
| Calculated formula | C46 H61 N6 Si3 |
| Title of publication | Tris[(1-isopropylbenzimidazol-2-yl)dimethylsilyl]methyl metal complexes, [TismPriBenz]M: a new class of metallacarbatranes, isomerization to a tris(N-heterocyclic carbene) derivative, and evidence for an inverted ligand field |
| Authors of publication | Ruccolo, Serge; Rauch, Michael; Parkin, Gerard |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 10.1605 ± 0.001 Å |
| b | 15.4631 ± 0.0016 Å |
| c | 15.8502 ± 0.0016 Å |
| α | 65.3205 ± 0.0014° |
| β | 86.4167 ± 0.0016° |
| γ | 79.4613 ± 0.0015° |
| Cell volume | 2224.4 ± 0.4 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 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 | 0.0689 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545912.cif |
| 195898 | 2017-05-03 | cif/ Adding structures of 1545908, 1545909, 1545910, 1545911, 1545912, 1545913, 1545914, 1545915 via cif-deposit CGI script. |
1545912.cif |
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Users of the data should acknowledge the original authors of the
structural data.