Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069932
Preview
| Coordinates | 4069932.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2,6,6-Tetramethylpiperidium bis(pentafluorophenyl)-dichloroborate |
|---|---|
| Formula | C21 H20 B Cl2 F10 N |
| Calculated formula | C21 H20 B Cl2 F10 N |
| SMILES | c1(c(c(c(c(c1F)F)F)F)F)[B](c1c(c(c(c(c1F)F)F)F)F)(Cl)Cl.C1(CCCC(C)(C)[NH2+]1)(C)C |
| 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 | 12.0763 ± 0.0002 Å |
| b | 11.2761 ± 0.0002 Å |
| c | 18.3912 ± 0.0003 Å |
| α | 90° |
| β | 108.351 ± 0.002° |
| γ | 90° |
| Cell volume | 2377.04 ± 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
4069932.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. |
4069932.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069932.cif |
| 40516 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069932, 4069933, 4069934, 4069935 via cif-deposit CGI script. |
4069932.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.