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Information card for entry 4517580
Preview
| Coordinates | 4517580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 Br N2 |
|---|---|
| Calculated formula | C23 H19 Br N2 |
| SMILES | Brc1ccc(NCc2ccccc2)c(c1)Cc1cc2ccccc2nc1 |
| Title of publication | Catalytic Conversion of N-Heteroaromatics to Functionalized Arylamines by Merging Hydrogen Transfer and Selective Coupling |
| Authors of publication | Tan, Zhenda; Ci, Chenggang; Yang, Jian; Wu, Yang; Cao, Liang; Jiang, Huanfeng; Zhang, Min |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 5243 |
| a | 8.6223 ± 0.0017 Å |
| b | 10.073 ± 0.002 Å |
| c | 11.48 ± 0.002 Å |
| α | 85 ± 0.03° |
| β | 71.73 ± 0.03° |
| γ | 76.75 ± 0.03° |
| Cell volume | 921.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0883 |
| Weighted residual factors for significantly intense reflections | 0.2042 |
| Weighted residual factors for all reflections included in the refinement | 0.225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
4517580.cif |
| 250883 | 2020-04-17 | cif/ Adding structures of 4517580 via cif-deposit CGI script. |
4517580.cif |
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Users of the data should acknowledge the original authors of the
structural data.