Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7043649
Preview
| Coordinates | 7043649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H53 B F24 Fe N2 O2 P2 S |
|---|---|
| Calculated formula | C82 H53 B F24 Fe N2 O2 P2 S |
| Title of publication | Substitution reactions of iron(ii) carbamoyl-thioether complexes related to mono-iron hydrogenase |
| Authors of publication | Xie, Zhu-Lin; Durgaprasad, Gummadi; Ali, Azim K.; Rose, Michael J. |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 14.5766 ± 0.001 Å |
| b | 17.7215 ± 0.0013 Å |
| c | 18.8505 ± 0.0013 Å |
| α | 87.007 ± 0.002° |
| β | 70.413 ± 0.002° |
| γ | 68.967 ± 0.002° |
| Cell volume | 4269.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198772 (current) | 2017-07-18 | cif/ Adding structures of 7043643, 7043644, 7043645, 7043646, 7043647, 7043648, 7043649, 7043650, 7043651 via cif-deposit CGI script. |
7043649.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.