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Information card for entry 4113344
Preview
| Coordinates | 4113344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C38 H32 F3 O3 P3 S |
|---|---|
| Calculated formula | C38 H32 F3 O3 P3 S |
| SMILES | P(C[P+](P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.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 | 8.2272 ± 0.0003 Å |
| b | 21.9817 ± 0.0008 Å |
| c | 10.2503 ± 0.0004 Å |
| α | 90° |
| β | 110.83 ± 0.001° |
| γ | 90° |
| Cell volume | 1732.58 ± 0.11 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
4113344.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. |
4113344.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. |
4113344.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113344.cif |
| 65887 | 2012-09-06 | cif/ Adding structures of 4113344 via cif-deposit CGI script. |
4113344.cif |
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Users of the data should acknowledge the original authors of the
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