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Information card for entry 7126359
Preview
| Coordinates | 7126359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 B2 F4 N4 O |
|---|---|
| Calculated formula | C12 H12 B2 F4 N4 O |
| SMILES | [B]1([N]2=C(O[B]([N]2=Cc2c(cc(n12)C)C)(F)F)c1[nH]ccc1)(F)F |
| Title of publication | BOPAHY: a doubly chelated highly fluorescent pyrrole-acyl hydrazone -BF<sub>2</sub> chromophore. |
| Authors of publication | Pookkandam Parambil, Shandev; de Jong, Flip; Veys, Koen; Huang, Jianjun; Veettil, Santhini Pulikkal; Verhaeghe, Davy; Van Meervelt, Luc; Escudero, Daniel; Van der Auweraer, Mark; Dehaen, Wim |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 43 |
| Pages of publication | 5791 - 5794 |
| a | 10.2475 ± 0.0006 Å |
| b | 4.8212 ± 0.0002 Å |
| c | 15.131 ± 0.0008 Å |
| α | 90° |
| β | 109.221 ± 0.006° |
| γ | 90° |
| Cell volume | 705.88 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| 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 |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126359.cif |
| 252697 | 2020-06-05 | cif/ Updating files of 7126359, 7126360, 7126361, 7126362 Original log message: Adding full bibliography for 7126359--7126362.cif. |
7126359.cif |
| 250674 | 2020-04-13 | cif/ Adding structures of 7126359, 7126360, 7126361, 7126362 via cif-deposit CGI script. |
7126359.cif |
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Users of the data should acknowledge the original authors of the
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