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Information card for entry 4037607
Preview
| Coordinates | 4037607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H16 Cl2 N2 O2 |
|---|---|
| Calculated formula | C26 H16 Cl2 N2 O2 |
| SMILES | c1cc(ccc1C(=O)c1c(/N=N/c2c(C(=O)c3ccc(cc3)Cl)cccc2)cccc1)Cl |
| Title of publication | Palladium(II)-catalyzed direct regioselectively oxidative acylation of azobenzenes with toluene derivatives. |
| Authors of publication | Song, Hongyu; Chen, Dong; Pi, Chao; Cui, Xiuling; Wu, Yangjie |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 7 |
| Pages of publication | 2955 - 2962 |
| a | 22.2452 ± 0.0012 Å |
| b | 8.0381 ± 0.0005 Å |
| c | 12.3549 ± 0.0006 Å |
| α | 90° |
| β | 98.746 ± 0.005° |
| γ | 90° |
| Cell volume | 2183.5 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037607.cif |
| 243446 | 2019-11-26 | cif/ Adding structures of 4037607 via cif-deposit CGI script. |
4037607.cif |
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Users of the data should acknowledge the original authors of the
structural data.