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Information card for entry 7247698
Preview
| Coordinates | 7247698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 Br F3 N2 |
|---|---|
| Calculated formula | C16 H12 Br F3 N2 |
| SMILES | Brc1c(cc(N(CCc2ccccc2)C#N)cc1)C(F)(F)F |
| Title of publication | Rapid assembly of structurally diverse cyanamides and disulfanes via base-mediated aminoalkylation of aryl thiourea |
| Authors of publication | Zheng, Yongpeng; Li, Jianxiao; Qi, Chaorong; Wu, Wanqing; Jiang, Huanfeng |
| Journal of publication | RSC Advances |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 47 |
| Pages of publication | 33047 - 33052 |
| a | 12.112 ± 0.0005 Å |
| b | 7.3561 ± 0.0003 Å |
| c | 18.2597 ± 0.0006 Å |
| α | 90° |
| β | 99.73 ± 0.002° |
| γ | 90° |
| Cell volume | 1603.48 ± 0.11 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287507 (current) | 2023-11-10 | cif/ Adding structures of 7247698, 7247699 via cif-deposit CGI script. |
7247698.cif |
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Users of the data should acknowledge the original authors of the
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