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Information card for entry 1558306
Preview
| Coordinates | 1558306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | JL376_1_250K |
|---|---|
| Formula | C44 H33 B F2 N2 |
| Calculated formula | C44 H33 B F2 N2 |
| SMILES | [B]1(F)(F)[n]2c3c(cc2=C(c2cc4c(c(cc5ccc6ccccc6c45)C)n12)c1c(cc(cc1C)C)C)c1c(cc3C)ccc2ccccc12 |
| Title of publication | Annulative π-extension of BODIPYs made easy via gold(i)-catalyzed cycloisomerization |
| Authors of publication | Labella, Jorge; Durán-Sampedro, Gonzalo; Martínez-Díaz, M. Victoria; Torres, Tomás |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 39 |
| Pages of publication | 10778 - 10785 |
| a | 12.5426 ± 0.0005 Å |
| b | 41.2031 ± 0.0015 Å |
| c | 13.9741 ± 0.0005 Å |
| α | 90° |
| β | 115.881 ± 0.001° |
| γ | 90° |
| Cell volume | 6497.4 ± 0.4 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 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 | 0.0862 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
1558306.cif |
| 258779 | 2020-11-06 | cif/ Updating files of 1558304, 1558305, 1558306, 1558307, 1558308, 1558309, 1558310, 1558311, 1558312, 1558313, 1558314 Original log message: Adding full bibliography for 1558304--1558314.cif. |
1558306.cif |
| 253138 | 2020-06-13 | cif/ Adding structures of 1558304, 1558305, 1558306, 1558307, 1558308, 1558309, 1558310, 1558311, 1558312, 1558313, 1558314 via cif-deposit CGI script. |
1558306.cif |
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Users of the data should acknowledge the original authors of the
structural data.