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Information card for entry 1520497
Preview
| Coordinates | 1520497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | jwj279 |
|---|---|
| Formula | C30 H32.5 F6 N6 O10 S2 Zn |
| Calculated formula | C30 H32.5 F6 N6 O10 S2 Zn |
| SMILES | [Zn]1234([OH2])[n]5ccccc5C(C)(c5[n]1cccc5)c1[n]3c(ccc1)C(c1[n]4cccc1)(C)c1[n]2ccnc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.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 | 11.0677 ± 0.0005 Å |
| b | 13.3087 ± 0.0006 Å |
| c | 13.5558 ± 0.0006 Å |
| α | 71.591 ± 0.001° |
| β | 78.668 ± 0.001° |
| γ | 67.235 ± 0.001° |
| Cell volume | 1740.65 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1520497.cif |
| 176428 | 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. |
1520497.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. |
1520497.cif |
| 139020 | 2015-06-10 | cif/ Adding structures of 1520493, 1520494, 1520495, 1520496, 1520497, 1520498 via cif-deposit CGI script. |
1520497.cif |
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Users of the data should acknowledge the original authors of the
structural data.