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Information card for entry 4067896
Preview
| Coordinates | 4067896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C33 H33 B F17 P |
|---|---|
| Calculated formula | C33 H33 B F17 P |
| SMILES | c1(c(c(c(c(c1F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)F)F)F)F.C(CC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)F |
| Title of publication | Activation of Alkyl C–F Bonds by B(C6F5)3: Stoichiometric and Catalytic Transformations |
| Authors of publication | Caputo, Christopher B.; Stephan, Douglas W. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 1 |
| Pages of publication | 27 |
| a | 11.7609 ± 0.0003 Å |
| b | 24.5495 ± 0.0006 Å |
| c | 12.6226 ± 0.0003 Å |
| α | 90° |
| β | 114.154 ± 0.001° |
| γ | 90° |
| Cell volume | 3325.37 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0571 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
4067896.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4067896.cif |
| 178569 | 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 4/06/78. |
4067896.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067896.cif |
| 38023 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4067896 via cif-deposit CGI script. |
4067896.cif |
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Users of the data should acknowledge the original authors of the
structural data.