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Information card for entry 4515232
Preview
| Coordinates | 4515232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H16 F3 N3 O3 S |
|---|---|
| Calculated formula | C23 H16 F3 N3 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.n12c(c(c3ccccc3)c3[n+](c2cccc1)cnc3)c1ccccc1 |
| Title of publication | Leveraging Metallotropism-Enabled Substrate Activation in Cobalt-Catalyzed Annulation Chemistry: Protic NHC Template Is the Key |
| Authors of publication | Dutta, Champak; Rana, Samim Sohel; Choudhury, Joyanta |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 10674 |
| a | 7.941 ± 0.0004 Å |
| b | 9.4593 ± 0.0005 Å |
| c | 15.292 ± 0.0007 Å |
| α | 76.521 ± 0.002° |
| β | 86.356 ± 0.002° |
| γ | 65.536 ± 0.002° |
| Cell volume | 1016.05 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0935 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.148 |
| Weighted residual factors for all reflections included in the refinement | 0.172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220500 (current) | 2019-10-30 | cif/ Adding structures of 4515232 via cif-deposit CGI script. |
4515232.cif |
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Users of the data should acknowledge the original authors of the
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