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Information card for entry 4085828
Preview
| Coordinates | 4085828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H6 F3 N O |
|---|---|
| Calculated formula | C8 H6 F3 N O |
| SMILES | FC(F)(F)c1ccc(C(=O)N)cc1 |
| Title of publication | Phosphinoferrocene Ureas: Synthesis, Structural Characterization, and Catalytic Use in Palladium-Catalyzed Cyanation of Aryl Bromides |
| Authors of publication | Škoch, Karel; Císařová, Ivana; Štěpnička, Petr |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 10 |
| Pages of publication | 1942 |
| a | 5.008 ± 0.002 Å |
| b | 7.133 ± 0.003 Å |
| c | 11.538 ± 0.004 Å |
| α | 99.455 ± 0.013° |
| β | 99.158 ± 0.014° |
| γ | 101.021 ± 0.014° |
| Cell volume | 391.3 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1191 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4085828.cif |
| 204142 | 2017-12-10 | cif/4/ Updating space group information in entries 4002697, 4029833, 4032889, 4032993, 4033074, 4079684, 4084156, 4084158, 4084161, 4084162, 4084163, 4085827, 4085828, 4085887, 4087264. |
4085828.cif |
| 140185 | 2015-07-05 | cif/ Updating files of 4085821, 4085822, 4085823, 4085824, 4085825, 4085826, 4085827, 4085828 Original log message: Adding full bibliography for 4085821--4085828.cif. |
4085828.cif |
| 136841 | 2015-05-18 | cif/ Adding structures of 4085821, 4085822, 4085823, 4085824, 4085825, 4085826, 4085827, 4085828 via cif-deposit CGI script. |
4085828.cif |
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Users of the data should acknowledge the original authors of the
structural data.