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Information card for entry 1543122
Preview
| Coordinates | 1543122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 Br2 F N2 O2 |
|---|---|
| Calculated formula | C22 H17 Br2 F N2 O2 |
| SMILES | Brc1ccc(c(c1)F)C1=C2C(C(=O)N1CC)=C(c1ccc(Br)cc1)N(C2=O)CC |
| Title of publication | Synthesis of fluorinated diphenyl-diketopyrrolopyrrole derivatives as new building blocks for conjugated copolymers |
| Authors of publication | Jiang, Bin; Du, Chen Chen; Li, Min Jie; Gao, Ke; Kou, Li; Chen, Ming; Liu, Feng; Russell, Thomas P.; Wang, Hongyu |
| Journal of publication | Polym. Chem. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 19 |
| Pages of publication | 3311 |
| a | 12.99 ± 0.003 Å |
| b | 4.2334 ± 0.001 Å |
| c | 17.997 ± 0.004 Å |
| α | 90° |
| β | 101.476 ± 0.002° |
| γ | 90° |
| Cell volume | 969.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543122.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1543122.cif |
| 183799 | 2016-06-18 | cif/ Updating files of 1543120, 1543121, 1543122, 1543123 Original log message: Adding full bibliography for 1543120--1543123.cif. |
1543122.cif |
| 182139 | 2016-04-15 | cif/ Adding structures of 1543120, 1543121, 1543122, 1543123 via cif-deposit CGI script. |
1543122.cif |
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Users of the data should acknowledge the original authors of the
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