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Information card for entry 7701215
Preview
| Coordinates | 7701215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tris-methyl(methylbenzimidazol-1-yl)cyclotriguaiacylenyl hexafluorophosphate |
|---|---|
| Formula | C51 H51 F18 N6 O6 P3 |
| Calculated formula | C51 H51 F18 N6 O6 P3 |
| Title of publication | Cyclotriveratrylene-tethered trinuclear palladium(ii)-NHC complexes; reversal of site selectivity in Suzuki-Miyaura reactions. |
| Authors of publication | Fowler, Jonathan M.; Britton, Edward; Pask, Christopher M.; Willans, Charlotte E.; Hardie, Michaele J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2019 |
| Journal volume | 48 |
| Journal issue | 39 |
| Pages of publication | 14687 - 14695 |
| a | 7.4847 ± 0.0009 Å |
| b | 16.4088 ± 0.0017 Å |
| c | 22.788 ± 0.003 Å |
| α | 75.41 ± 0.011° |
| β | 80.946 ± 0.012° |
| γ | 78.773 ± 0.01° |
| Cell volume | 2639.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2239 |
| Residual factor for significantly intense reflections | 0.1131 |
| Weighted residual factors for significantly intense reflections | 0.2906 |
| Weighted residual factors for all reflections included in the refinement | 0.338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7701215.cif |
| 224053 | 2019-11-07 | cif/ Updating files of 7701214, 7701215, 7701216, 7701217, 7701218, 7701219 Original log message: Adding full bibliography for 7701214--7701219.cif. |
7701215.cif |
| 218653 | 2019-09-21 | cif/ Adding structures of 7701214, 7701215, 7701216, 7701217, 7701218, 7701219 via cif-deposit CGI script. |
7701215.cif |
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Users of the data should acknowledge the original authors of the
structural data.