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Information card for entry 4086414
Preview
| Coordinates | 4086414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H47 F6 Fe Ni O P3 S2 |
|---|---|
| Calculated formula | C40 H47 F6 Fe Ni O P3 S2 |
| Title of publication | Thiolate-Bridged Nickel–Iron and Nickel–Ruthenium Complexes Relevant to the CO-Inhibited State of [NiFe]-Hydrogenase |
| Authors of publication | Sun, Puhua; Yang, Dawei; Li, Ying; Zhang, Yahui; Su, Linan; Wang, Baomin; Qu, Jingping |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 5 |
| Pages of publication | 751 |
| a | 19.427 ± 0.004 Å |
| b | 13.236 ± 0.003 Å |
| c | 35.63 ± 0.008 Å |
| α | 90° |
| β | 102.823 ± 0.003° |
| γ | 90° |
| Cell volume | 8933 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0786 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1825 |
| Weighted residual factors for all reflections included in the refinement | 0.1954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086414.cif |
| 182517 | 2016-05-04 | cif/ Updating files of 4086412, 4086413, 4086414, 4086415, 4086416, 4086417 Original log message: Adding full bibliography for 4086412--4086417.cif. |
4086414.cif |
| 176816 | 2016-02-23 | cif/ Adding structures of 4086414 via cif-deposit CGI script. |
4086414.cif |
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Users of the data should acknowledge the original authors of the
structural data.