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Information card for entry 4076363
Preview
| Coordinates | 4076363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1,3-Dimethyl-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene-κ<i>C</i>^2^)pentafluorophosphorous |
|---|---|
| Formula | C5 H8 F5 N2 P |
| Calculated formula | C5 H8 F5 N2 P |
| SMILES | [P](F)(F)(F)(F)(F)=C1N(C=CN1C)C |
| Title of publication | High-Yield Thermolytic Conversion of Imidazolium Salts into Arduengo Carbene Adducts with BF3and PF5 |
| Authors of publication | Tian, Chong; Nie, Wanli; Borzov, Maxim V.; Su, Pengfei |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1751 |
| a | 7.1365 ± 0.0008 Å |
| b | 15.0684 ± 0.0016 Å |
| c | 7.7793 ± 0.0009 Å |
| α | 90° |
| β | 92.141 ± 0.002° |
| γ | 90° |
| Cell volume | 835.97 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0508 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4076363.cif |
| 178652 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63. |
4076363.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076363.cif |
| 51936 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076361, 4076362, 4076363, 4076364 via cif-deposit CGI script. |
4076363.cif |
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Users of the data should acknowledge the original authors of the
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