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Information card for entry 7010684
Preview
| Coordinates | 7010684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H49 B N9 Tl |
|---|---|
| Calculated formula | C45 H49 B N9 Tl |
| SMILES | [BH](n1ccc(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)n1)(n1ccc(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)n1)n1ccc(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)n1.[Tl+] |
| Title of publication | A C3-symmetric chiral hexadentate podand ligand based on a tris(pyrazolyl)borate core |
| Authors of publication | Motson, Graham R.; Mamula, Olimpia; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; von Zelewsky, Alex |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2001 |
| Journal issue | 9 |
| Pages of publication | 1389 |
| a | 20.397 ± 0.0018 Å |
| b | 20.397 ± 0.0018 Å |
| c | 17.347 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6250.1 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0489 |
| Weighted residual factors for all reflections included in the refinement | 0.0502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7010684.cif |
| 179810 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/06. |
7010684.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010684.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010684.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010684.cif |
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