Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558786
Preview
| Coordinates | 1558786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tris(2-cyanoethyl)(fluoromethyl)phosphonium iodide |
|---|---|
| Formula | C10 H14 F I N3 P |
| Calculated formula | C10 H14 F I N3 P |
| SMILES | [I-].[P+](CCC#N)(CCC#N)(CCC#N)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 | 8.7566 ± 0.0002 Å |
| b | 9.3257 ± 0.0003 Å |
| c | 17.2049 ± 0.0005 Å |
| α | 90° |
| β | 100.741 ± 0.002° |
| γ | 90° |
| Cell volume | 1380.36 ± 0.07 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0497 |
| Weighted residual factors for all reflections included in the refinement | 0.0547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
1558786.cif |
| 256133 | 2020-09-06 | cif/ Updating files of 1558783, 1558784, 1558785, 1558786, 1558787 Original log message: Adding full bibliography for 1558783--1558787.cif. |
1558786.cif |
| 254831 | 2020-08-05 | cif/ Adding structures of 1558783, 1558784, 1558785, 1558786, 1558787 via cif-deposit CGI script. |
1558786.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.