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Information card for entry 1520495
Preview
| Coordinates | 1520495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | jwj273 |
|---|---|
| Formula | C36 H42 Co F6 N6 O11 S2 |
| Calculated formula | C36 H42 Co F6 N6 O11 S2 |
| SMILES | [Co]1234([OH2])[n]5ccccc5C(c5[n]2c(cnc5)C(c2[n]3cccc2)(C)c2[n]4cccc2)(C)c2[n]1cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C.O=C(C)C.O.O |
| Title of publication | Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water |
| Authors of publication | Jurss, Jonah W.; Khnayzer, Rony S.; Panetier, Julien A.; El Roz, Karim A.; Nichols, Eva M.; Head-Gordon, Martin; Long, Jeffrey R.; Castellano, Felix N.; Chang, Christopher J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 4954 |
| a | 12.4657 ± 0.0011 Å |
| b | 15.6171 ± 0.0014 Å |
| c | 21.316 ± 0.0019 Å |
| α | 90° |
| β | 91.047 ± 0.001° |
| γ | 90° |
| Cell volume | 4149.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520495.cif |
| 153091 | 2015-08-08 | cif/ Updating files of 1520493, 1520494, 1520495, 1520496, 1520497, 1520498 Original log message: Adding full bibliography for 1520493--1520498.cif. |
1520495.cif |
| 139020 | 2015-06-10 | cif/ Adding structures of 1520493, 1520494, 1520495, 1520496, 1520497, 1520498 via cif-deposit CGI script. |
1520495.cif |
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Users of the data should acknowledge the original authors of the
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