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Information card for entry 1542354
Preview
| Coordinates | 1542354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H28 Cl Co F6 N5 O3 P |
|---|---|
| Calculated formula | C23 H28 Cl Co F6 N5 O3 P |
| SMILES | [Co]123(Cl)([N](O)=C(C(=[N]1CCC[N]2=C(C(=N3=O)C)C)C)C)[n]1ccc(cc1)C(=O)c1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation |
| Authors of publication | Basu, Debashis; Mazumder, Shivnath; Niklas, Jens; Baydoun, Habib; Wanniarachchi, Dakshika; Shi, Xuetao; Staples, Richard J.; Poluektov, Oleg; Schlegel, H. Bernhard; Verani, Cláudio N. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 3264 |
| a | 6.9686 ± 0.0004 Å |
| b | 22.9724 ± 0.0013 Å |
| c | 17.7667 ± 0.0012 Å |
| α | 90° |
| β | 96.495 ± 0.001° |
| γ | 90° |
| Cell volume | 2825.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 8 |
| 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 | 0.0788 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201208 (current) | 2017-09-25 | cif/ Removing the _symmetry_equiv_pos_* loops from entries 1542354, 2104869, 2104870, 2105299, 2221169, 2239860, 2310787, 2240938, 4030545, 4084480, 4084845, 4345557, 7111951, 7154122, 7223026 since identical information is alrady provided in the _space_group_symop_* loops. |
1542354.cif |
| 182622 | 2016-05-06 | cif/ Updating files of 1542354, 1542355, 1542356, 1542357 Original log message: Adding full bibliography for 1542354--1542357.cif. |
1542354.cif |
| 175441 | 2016-02-03 | cif/ Adding structures of 1542354, 1542355, 1542356, 1542357 via cif-deposit CGI script. |
1542354.cif |
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