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Information card for entry 7027370
Preview
| Coordinates | 7027370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H38 B Li N6 |
|---|---|
| Calculated formula | C27 H38 B Li N6 |
| SMILES | [Li]12[n]3n(ccc3C(C)(C)C)[B](n3[n]1c(cc3)C(C)(C)C)(n1[n]2c(cc1)C(C)(C)C)c1ccccc1 |
| Title of publication | Phenyl tris(3-tert-butylpyrazolyl)borato complexes of lithium and thallium, [PhTpBut]M (M = Li, Tl): a novel structure for a monomeric tris(pyrazolyl)boratothallium complex and a study of its stereochemical nonrigidity by 1H and 205Tl NMR spectroscopy |
| Authors of publication | Kisko, Jennifer L.; Hascall, Tony; Kimblin, Clare; Parkin, Gerard |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 12 |
| Pages of publication | 1929 |
| a | 18.6329 ± 0.001 Å |
| b | 16.1563 ± 0.0009 Å |
| c | 18.7233 ± 0.001 Å |
| α | 90° |
| β | 90.454 ± 0.001° |
| γ | 90° |
| Cell volume | 5636.3 ± 0.5 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027370.cif |
| 179979 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/73. |
7027370.cif |
| 95315 | 2014-01-28 | cif/ Adding structures of 7027369, 7027370, 7027371 via cif-deposit CGI script. |
7027370.cif |
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Users of the data should acknowledge the original authors of the
structural data.