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Information card for entry 4034590
Preview
| Coordinates | 4034590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H7 F6 N3 |
|---|---|
| Calculated formula | C12 H7 F6 N3 |
| SMILES | FC(F)(F)c1c2ccc3n(c2nc(c1)C(F)(F)F)CCN=3 |
| Title of publication | Development of Turn-On Probes for Acids Triggered by Aromaticity Enhancement Using Tricyclic Amidine Derivatives. |
| Authors of publication | Matsumoto, Shota; Fuchi, Yasufumi; Usui, Kazuteru; Hirai, Go; Karasawa, Satoru |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6612 - 6622 |
| a | 4.5879 ± 0.0003 Å |
| b | 10.6241 ± 0.0005 Å |
| c | 11.9829 ± 0.0006 Å |
| α | 90° |
| β | 92.543 ± 0.007° |
| γ | 90° |
| Cell volume | 583.5 ± 0.06 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034590.cif |
| 223076 | 2019-11-04 | cif/ Adding structures of 4034590 via cif-deposit CGI script. |
4034590.cif |
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Users of the data should acknowledge the original authors of the
structural data.