Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7059790
Preview
| Coordinates | 7059790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H52 B2 F8 N4 Ni3 S4 |
|---|---|
| Calculated formula | C26 H52 B2 F8 N4 Ni3 S4 |
| Title of publication | Two heterodinuclear NiFe-based sulfenate complexes mimicking an S-oxygenated intermediate of an O2-tolerant [NiFe]-H2ase: synthesis, structures, and reactivity |
| Authors of publication | Song, Li-Cheng; Chen, Wei; Feng, Li |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 33 |
| Pages of publication | 14015 - 14023 |
| a | 6.422 ± 0.0013 Å |
| b | 27.134 ± 0.005 Å |
| c | 10.32 ± 0.002 Å |
| α | 90° |
| β | 97.03 ± 0.03° |
| γ | 90° |
| Cell volume | 1784.8 ± 0.6 Å3 |
| Cell temperature | 113.15 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 7 |
| 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 | 0.1006 |
| Residual factor for significantly intense reflections | 0.0858 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7059790.cif |
| 257705 | 2020-10-06 | cif/ Updating files of 7059789, 7059790, 7059791, 7059792, 7059793 Original log message: Adding full bibliography for 7059789--7059793.cif. |
7059790.cif |
| 256138 | 2020-09-06 | cif/ Updating files of 7059789, 7059790, 7059791, 7059792, 7059793 Original log message: Adding full bibliography for 7059789--7059793.cif. |
7059790.cif |
| 254499 | 2020-07-23 | cif/ Adding structures of 7059789, 7059790, 7059791, 7059792, 7059793 via cif-deposit CGI script. |
7059790.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.