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Information card for entry 1558784
Preview
| Coordinates | 1558784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tris(diethylamino)fluoromethylphosphonium iodide |
|---|---|
| Formula | C13 H32 F I N3 P |
| Calculated formula | C13 H32 F I N3 P |
| SMILES | [I-].[P+](N(CC)CC)(N(CC)CC)(N(CC)CC)CF |
| Title of publication | Synthesis, structural and toxicological investigations of quarternary phosphonium salts containing the P-bonded bioisosteric CH2F moiety |
| Authors of publication | Reichel, Marco; Unger, Cornelia; Dubovnik, Sviatlana; Roidl, Andreas; Kornath, Andreas; Karaghiosoff, Konstantin |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 33 |
| Pages of publication | 14306 - 14315 |
| a | 10.0648 ± 0.0003 Å |
| b | 10.1439 ± 0.0005 Å |
| c | 18.6453 ± 0.0008 Å |
| α | 93.292 ± 0.004° |
| β | 92.58 ± 0.003° |
| γ | 90.104 ± 0.003° |
| Cell volume | 1898.53 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0826 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0717 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257700 (current) | 2020-10-06 | cif/ Updating files of 1558783, 1558784, 1558785, 1558786, 1558787 Original log message: Adding full bibliography for 1558783--1558787.cif. |
1558784.cif |
| 256133 | 2020-09-06 | cif/ Updating files of 1558783, 1558784, 1558785, 1558786, 1558787 Original log message: Adding full bibliography for 1558783--1558787.cif. |
1558784.cif |
| 254831 | 2020-08-05 | cif/ Adding structures of 1558783, 1558784, 1558785, 1558786, 1558787 via cif-deposit CGI script. |
1558784.cif |
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Users of the data should acknowledge the original authors of the
structural data.