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Information card for entry 4068228
Preview
| Coordinates | 4068228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H33 I P2 |
|---|---|
| Calculated formula | C41 H33 I P2 |
| SMILES | [I-].[P+](C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | 1,3-Diphosphorus Ylide Cyclopentadienylium Salts: Synthesis, Structures, and Application in Coupling Reactions |
| Authors of publication | Xu, Chen; Wang, Zhi-Qiang; Li, Zhen; Wang, Wei-Zhou; Hao, Xin-Qi; Fu, Wei-Jun; Gong, Jun-Fang; Ji, Bao-Ming; Song, Mao-Ping |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 3 |
| Pages of publication | 798 |
| a | 9.639 ± 0.01 Å |
| b | 10.843 ± 0.012 Å |
| c | 16.575 ± 0.018 Å |
| α | 102.184 ± 0.016° |
| β | 101.811 ± 0.017° |
| γ | 94.941 ± 0.017° |
| Cell volume | 1642 ± 3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1309 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| 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. |
4068228.cif |
| 178572 | 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 4/06/82. |
4068228.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068228.cif |
| 38136 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4068228 via cif-deposit CGI script. |
4068228.cif |
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Users of the data should acknowledge the original authors of the
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