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Information card for entry 4069934
Preview
| Coordinates | 4069934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tris(2,4,6-trimethylphenyl)phosphonium bis(pentafluorophenyl)-dichloroborate |
|---|---|
| Formula | C39 H34 B Cl2 F10 P |
| Calculated formula | C39 H34 B Cl2 F10 P |
| SMILES | c1(c(cc(cc1C)C)C)[PH+](c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](Cl)(Cl)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Metal-Free Hydrogen Activation by the Frustrated Lewis Pairs of ClB(C6F5)2and HB(C6F5)2and Bulky Lewis Bases |
| Authors of publication | Jiang, Chunfang; Blacque, Olivier; Berke, Heinz |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 17 |
| Pages of publication | 5233 |
| a | 8.2098 ± 0.0001 Å |
| b | 19.2927 ± 0.0002 Å |
| c | 23.8105 ± 0.0002 Å |
| α | 90° |
| β | 95.018 ± 0.001° |
| γ | 90° |
| Cell volume | 3756.87 ± 0.07 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069934.cif |
| 178588 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/99. |
4069934.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069934.cif |
| 40516 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069932, 4069933, 4069934, 4069935 via cif-deposit CGI script. |
4069934.cif |
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