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Information card for entry 1545779
Preview
| Coordinates | 1545779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H14 O2 Se2 |
|---|---|
| Calculated formula | C19 H14 O2 Se2 |
| SMILES | c1ccccc1[Se]c1c(c(ccc1)[Se]c1ccccc1)C(=O)O |
| Title of publication | Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via Weak O-Coordination: Synthesis of Chalcogenoxanthones. |
| Authors of publication | Mandal, Anup; Dana, Suman; Sahoo, Harekrishna; Grandhi, Gowri Sankar; Baidya, Mahiuddin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2430 - 2433 |
| a | 10.126 ± 0.0003 Å |
| b | 12.9083 ± 0.0003 Å |
| c | 13.2893 ± 0.0004 Å |
| α | 77.953 ± 0.001° |
| β | 80.076 ± 0.001° |
| γ | 82.458 ± 0.001° |
| Cell volume | 1665.16 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0425 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
1545779.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1545779.cif |
| 197488 | 2017-06-05 | cif/ Updating files of 1545778, 1545779 Original log message: Adding full bibliography for 1545778--1545779.cif. |
1545779.cif |
| 195672 | 2017-04-22 | cif/ Adding structures of 1545779 via cif-deposit CGI script. |
1545779.cif |
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Users of the data should acknowledge the original authors of the
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