Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1520498
Preview
| Coordinates | 1520498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | jwj280 |
|---|---|
| Formula | C29 H27.5 Co F6 N7 O9.25 S2 |
| Calculated formula | C29 H27.5 Co F6 N7 O9.25 S2 |
| 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 | 13.2461 ± 0.0004 Å |
| b | 20.9848 ± 0.0006 Å |
| c | 26.9609 ± 0.0008 Å |
| α | 111.361 ± 0.001° |
| β | 96.713 ± 0.001° |
| γ | 94.455 ± 0.001° |
| Cell volume | 6872.7 ± 0.4 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 | 0.0741 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
1520498.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. |
1520498.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. |
1520498.cif |
| 139020 | 2015-06-10 | cif/ Adding structures of 1520493, 1520494, 1520495, 1520496, 1520497, 1520498 via cif-deposit CGI script. |
1520498.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.