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Information card for entry 1558785
Preview
| Coordinates | 1558785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (fluoromethyl)diphenylphosphine oxide |
|---|---|
| Formula | C13 H12 F O P |
| Calculated formula | C13 H12 F O P |
| SMILES | P(=O)(c1ccccc1)(CF)c1ccccc1 |
| 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 | 11.5552 ± 0.0017 Å |
| b | 13.7077 ± 0.0016 Å |
| c | 17.2666 ± 0.0011 Å |
| α | 69.635 ± 0.009° |
| β | 78.081 ± 0.009° |
| γ | 65.391 ± 0.013° |
| Cell volume | 2325 ± 0.5 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
1558785.cif |
| 256133 | 2020-09-06 | cif/ Updating files of 1558783, 1558784, 1558785, 1558786, 1558787 Original log message: Adding full bibliography for 1558783--1558787.cif. |
1558785.cif |
| 254831 | 2020-08-05 | cif/ Adding structures of 1558783, 1558784, 1558785, 1558786, 1558787 via cif-deposit CGI script. |
1558785.cif |
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Users of the data should acknowledge the original authors of the
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