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Information card for entry 1547470
Preview
| Coordinates | 1547470.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H6 F5 N3 O3 |
|---|---|
| Calculated formula | C13 H6 F5 N3 O3 |
| SMILES | c1(c(c(c(c(c1F)F)F)F)F)N/N=C/c1cc(ccc1O)N(=O)=O |
| Title of publication | Hydrazine functionalized probes for chromogenic and fluorescent ratiometric sensing of pH and F−: experimental and DFT studies |
| Authors of publication | Roy Chowdhury, Additi; Mondal, Amita; Roy, Biswajit Gopal; K, Jagadeesh C. Bose; Mukhopadhyay, Sudit; Banerjee, Priyabrata |
| Journal of publication | Photochem. Photobiol. Sci. |
| Year of publication | 2017 |
| a | 8.404 ± 0.002 Å |
| b | 13.281 ± 0.003 Å |
| c | 11.867 ± 0.003 Å |
| α | 90° |
| β | 102.612 ± 0.005° |
| γ | 90° |
| Cell volume | 1292.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0839 |
| Residual factor for significantly intense reflections | 0.0751 |
| Weighted residual factors for significantly intense reflections | 0.2086 |
| Weighted residual factors for all reflections included in the refinement | 0.2322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201498 (current) | 2017-09-29 | cif/ Adding structures of 1547470 via cif-deposit CGI script. |
1547470.cif |
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Users of the data should acknowledge the original authors of the
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