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Information card for entry 4063554
Preview
| Coordinates | 4063554.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | in paper 5a |
|---|---|
| Formula | C18 H15 B F3 P |
| Calculated formula | C18 H15 B F3 P |
| SMILES | [PH+](c1c(cccc1)[B-](F)(F)F)(c1ccccc1)c1ccccc1 |
| Title of publication | Dimerization of Ethylene by Palladium Complexes Containing Bidentate Trifluoroborate-Functionalized Phosphine Ligands |
| Authors of publication | Gott, Andrew L.; Piers, Warren E.; Dutton, Jason L.; McDonald, Robert; Parvez, Masood |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 16 |
| Pages of publication | 4236 |
| a | 10.1832 ± 0.0003 Å |
| b | 16.4051 ± 0.0003 Å |
| c | 19.113 ± 0.0005 Å |
| α | 90° |
| β | 90.7899 ± 0.0011° |
| γ | 90° |
| Cell volume | 3192.65 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| 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. |
4063554.cif |
| 178530 | 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 4/06/35. |
4063554.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063554.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063554.cif |
| 24978 | 2011-09-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4063551, 4063552, 4063553, 4063554, 4063555, 4063556, 4063557, 4063558 via cif-deposit CGI script. |
4063554.cif |
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Users of the data should acknowledge the original authors of the
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