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Information card for entry 7248999
Preview
| Coordinates | 7248999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-difluoroazopyiridine adduct of phenylboronic acid catechol ester |
|---|---|
| Formula | C34 H22 B2 F4 N4 O4 |
| Calculated formula | C34 H22 B2 F4 N4 O4 |
| Title of publication | Co-crystal formation vs. boron coordination: fluorination in azopyridines regulates supramolecular competition |
| Authors of publication | Loya, Jesus Daniel; Agarwal, Sidhaesh A.; Lutz, Nicholas; Reinheimer, Eric W.; Campillo-Alvarado, Gonzalo |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 30 |
| Pages of publication | 4017 - 4021 |
| a | 7.0434 ± 0.0004 Å |
| b | 12.8068 ± 0.0007 Å |
| c | 16.0013 ± 0.0009 Å |
| α | 90° |
| β | 98.123 ± 0.005° |
| γ | 90° |
| Cell volume | 1428.89 ± 0.14 Å3 |
| Cell temperature | 100 ± 0.6 K |
| Ambient diffraction temperature | 100 ± 0.6 K |
| Number of distinct elements | 6 |
| 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293803 (current) | 2024-08-05 | cif/ Updating files of 7248998, 7248999, 7249000, 7249001, 7249002, 7249003 Original log message: Adding full bibliography for 7248998--7249003.cif. |
7248999.cif |
| 293360 | 2024-07-11 | cif/ Adding structures of 7248998, 7248999, 7249000, 7249001, 7249002, 7249003 via cif-deposit CGI script. |
7248999.cif |
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Users of the data should acknowledge the original authors of the
structural data.