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Information card for entry 2020833
Preview
| Coordinates | 2020833.cif |
|---|---|
| Structure factors | 2020833.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tricarbonyl[(1',2',3',4',5',6'-η)-2-fluoro-1,1'-biphenyl]chromium(0) |
|---|---|
| Formula | C15 H9 Cr F O3 |
| Calculated formula | C15 H9 Cr F O3 |
| SMILES | [Cr]12345([c]6([cH]1[cH]2[cH]3[cH]4[cH]56)c1c(F)cccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Intricacies of ligand coordination in tricarbonylchromium(0) complexes with <i>ortho</i>- and <i>para</i>-fluorobiphenyls |
| Authors of publication | Guzei, Ilia A.; Spencer, Lara C.; Buechel, Sondra C.; Kaufmann, Leah B.; Czerwinski, Curtis J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| a | 7.0166 ± 0.0003 Å |
| b | 27.4725 ± 0.0011 Å |
| c | 7.1101 ± 0.0003 Å |
| α | 90° |
| β | 113.738 ± 0.001° |
| γ | 90° |
| Cell volume | 1254.61 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199383 (current) | 2017-07-28 | cif/ hkl/ Adding structures of 2020833, 2020834, 2020835, 2020836 via cif-deposit CGI script. |
2020833.cif 2020833.hkl |
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Users of the data should acknowledge the original authors of the
structural data.