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Information card for entry 4516901
Preview
| Coordinates | 4516901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H19 Br |
|---|---|
| Calculated formula | C30 H19 Br |
| SMILES | Brc1c2ccccc2c(c2ccccc12)c1ccc(cc1)c1cccc2ccccc12 |
| Title of publication | Palladacycle-Catalyzed Triple Suzuki Coupling Strategy for the Synthesis of Anthracene-Based OLED Emitters. |
| Authors of publication | Dhangar, Gopal; Serrano, Jose Luis; Schulzke, Carola; Gunturu, Krishna Chaitanya; Kapdi, Anant R. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | 3144 - 3156 |
| a | 15.892 ± 0.003 Å |
| b | 7.5837 ± 0.0015 Å |
| c | 17.555 ± 0.004 Å |
| α | 90° |
| β | 90.64 ± 0.03° |
| γ | 90° |
| Cell volume | 2115.6 ± 0.8 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0707 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516901.cif |
| 239623 | 2019-11-24 | cif/ Adding structures of 4516901 via cif-deposit CGI script. |
4516901.cif |
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Users of the data should acknowledge the original authors of the
structural data.