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Information card for entry 1558747
Preview
| Coordinates | 1558747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H17 B Br Cl F2 N4 O |
|---|---|
| Calculated formula | C29 H17 B Br Cl F2 N4 O |
| SMILES | Brc1cc(c(O)c(c2nc(c3ccccc3)c3cc(Cl)ccc3n2)c1)C1=c2[n](ccc2)[B](F)(F)n2c1ccc2 |
| Title of publication | Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents |
| Authors of publication | Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2020 |
| Journal volume | 124 |
| Journal issue | 28 |
| Pages of publication | 15523 - 15532 |
| a | 6.8135 ± 0.0007 Å |
| b | 12.7688 ± 0.0013 Å |
| c | 15.1104 ± 0.0016 Å |
| α | 72.734 ± 0.003° |
| β | 81.142 ± 0.003° |
| γ | 85.188 ± 0.003° |
| Cell volume | 1239.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558747.cif |
| 257154 | 2020-10-04 | cif/ Updating files of 1558746, 1558747, 1558748, 1558749 Original log message: Adding full bibliography for 1558746--1558749.cif. |
1558747.cif |
| 254755 | 2020-08-04 | cif/ Adding structures of 1558746, 1558747, 1558748, 1558749 via cif-deposit CGI script. |
1558747.cif |
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Users of the data should acknowledge the original authors of the
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