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Information card for entry 1561346
Preview
| Coordinates | 1561346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H21 F3 N2 |
|---|---|
| Calculated formula | C29 H21 F3 N2 |
| Title of publication | Radical-based functionalization-oriented construction: rapid assembly of azaarene-substituted highly functionalized pyrroles |
| Authors of publication | Hu, Weigao; Zhan, Qiangqiang; Zhou, Hongwei; Cao, Shanshan; Jiang, Zhiyong |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 9.4838 ± 0.0004 Å |
| b | 10.8493 ± 0.0005 Å |
| c | 22.4754 ± 0.001 Å |
| α | 90° |
| β | 94.262 ± 0.004° |
| γ | 90° |
| Cell volume | 2306.16 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561346.cif |
| 263421 | 2021-03-30 | cif/ Adding structures of 1561346 via cif-deposit CGI script. |
1561346.cif |
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Users of the data should acknowledge the original authors of the
structural data.