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Information card for entry 4102778
Preview
| Coordinates | 4102778.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C62 H59 B F21 N2 P |
|---|---|
| Calculated formula | C62 H59 B F21 N2 P |
| SMILES | P(N1C(CCCC1(C)C)(C)C)C1=[N+](C(CC21CCCCC2)(C)C)c1c(cccc1C(C)C)C(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.Fc1ccccc1 |
| Title of publication | A Crystalline Phosphinyl Radical Cation |
| Authors of publication | Olivier Back; Mehmet Ali Celik; Gernot Frenking; Mohand Melaimi; Bruno Donnadieu; Guy Bertrand |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10262 - 10263 |
| a | 13.3286 ± 0.0013 Å |
| b | 14.7172 ± 0.0014 Å |
| c | 17.692 ± 0.003 Å |
| α | 110.179 ± 0.002° |
| β | 92.789 ± 0.002° |
| γ | 116.027 ± 0.001° |
| Cell volume | 2843.6 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4102778.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. |
4102778.cif |
| 178773 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27. |
4102778.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102778.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102778.cif |
| 25695 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102778 via cif-deposit CGI script. |
4102778.cif |
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Users of the data should acknowledge the original authors of the
structural data.