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Information card for entry 7127765
Preview
| Coordinates | 7127765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H50 Cl2 Li2 N6 Si2 |
|---|---|
| Calculated formula | C52 H50 Cl2 Li2 N6 Si2 |
| SMILES | [Cl]1[Li]2([Cl][Li]31[n]1c(cccc1)C[Si](c1ccccc1)(Cc1[n]3cccc1)c1ccccc1)[n]1c(C[Si](c3ccccc3)(Cc3[n]2cccc3)c2ccccc2)cccc1.C(#N)C.CC#N |
| Title of publication | Complexation behaviour of LiCl and LiPF<sub>6</sub>- model studies in the solid-state and in solution using a bidentate picolyl-based ligand. |
| Authors of publication | Espinosa-Jalapa, Noel Angel; Berg, Nele; Seidl, Michael; Shenderovich, Ilya G.; Gschwind, Ruth M.; Bauer, Jonathan O. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 87 |
| Pages of publication | 13335 - 13338 |
| a | 8.9867 ± 0.0002 Å |
| b | 11.6858 ± 0.0003 Å |
| c | 12.4491 ± 0.0003 Å |
| α | 77.799 ± 0.002° |
| β | 74.843 ± 0.002° |
| γ | 78.754 ± 0.002° |
| Cell volume | 1219.77 ± 0.05 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7127765.cif |
| 260475 | 2021-01-04 | cif/ Adding structures of 7127763, 7127764, 7127765, 7127766 via cif-deposit CGI script. |
7127765.cif |
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Users of the data should acknowledge the original authors of the
structural data.