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Information card for entry 4066668
Preview
| Coordinates | 4066668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H34 B F12 P |
|---|---|
| Calculated formula | C39 H34 B F12 P |
| SMILES | [PH+](C(C)(C)C)(C(C)(C)C)C(c1ccccc1)c1ccccc1.[BH](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F |
| Title of publication | Dihydrogen Activation by B(p-C6F4H)3and Phosphines |
| Authors of publication | Ullrich, Matthias; Lough, Alan J.; Stephan, Douglas W. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 16 |
| Pages of publication | 3647 |
| a | 12.0075 ± 0.0003 Å |
| b | 18.573 ± 0.0005 Å |
| c | 16.6907 ± 0.0004 Å |
| α | 90° |
| β | 107.298 ± 0.001° |
| γ | 90° |
| Cell volume | 3553.93 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4066668.cif |
| 178558 | 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 4/06/66. |
4066668.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066668.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066668.cif |
| 33951 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066662, 4066663, 4066664, 4066665, 4066666, 4066667, 4066668 via cif-deposit CGI script. |
4066668.cif |
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Users of the data should acknowledge the original authors of the
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