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Information card for entry 4113342
Preview
| Coordinates | 4113342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H28 F3 O3 P3 S |
|---|---|
| Calculated formula | C28 H28 F3 O3 P3 S |
| SMILES | P([P+](CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Diphosphine-Phosphenium Coordination Complexes Representing Monocations with Pendant Donors and Ligand Tethered Dications |
| Authors of publication | Neil Burford; David E. Herbert; Paul J. Ragogna; Robert McDonald; Michael J. Ferguson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 17067 - 17073 |
| a | 13.3944 ± 0.0015 Å |
| b | 15.5061 ± 0.0017 Å |
| c | 15.1833 ± 0.0017 Å |
| α | 90° |
| β | 114.473 ± 0.002° |
| γ | 90° |
| Cell volume | 2870.2 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1067 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1577 |
| Weighted residual factors for all reflections included in the refinement | 0.18 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113342.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. |
4113342.cif |
| 178904 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/33. |
4113342.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113342.cif |
| 65884 | 2012-09-06 | cif/ Adding structures of 4113342 via cif-deposit CGI script. |
4113342.cif |
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Users of the data should acknowledge the original authors of the
structural data.