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Information card for entry 4069801
Preview
| Coordinates | 4069801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H28 I3 N2 P |
|---|---|
| Calculated formula | C22 H28 I3 N2 P |
| SMILES | P1=[N+](C(=C(N1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C.I[I-]I |
| Title of publication | A Convenient Method for the Preparation of N-Heterocyclic Bromophosphines: Excellent Precursors to the Corresponding N-Heterocyclic Phosphenium Salts |
| Authors of publication | Dube, Jonathan W.; Farrar, Gregory J.; Norton, Erin L.; Szekely, Kara L. S.; Cooper, Benjamin F. T.; Macdonald, Charles L. B. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 15 |
| Pages of publication | 4377 |
| a | 14.0085 ± 0.0014 Å |
| b | 15.578 ± 0.0016 Å |
| c | 24.014 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5240.4 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4069801.cif |
| 178587 | 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 4/06/98. |
4069801.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069801.cif |
| 40448 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069801 via cif-deposit CGI script. |
4069801.cif |
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Users of the data should acknowledge the original authors of the
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