Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542586
Preview
| Coordinates | 1542586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H75 B F24 Fe3 N O4 P4 S2 |
|---|---|
| Calculated formula | C80 H75 B F24 Fe3 N O4 P4 S2 |
| SMILES | [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)C#[N][Fe]123([Fe]4([H]1)([S]2CCC[S]34)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O(CC)CC |
| Title of publication | Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase |
| Authors of publication | Lunsford, Allen M.; Beto, Christopher C.; Ding, Shengda; Erdem, Özlen F.; Wang, Ning; Bhuvanesh, Nattamai; Hall, Michael B.; Darensbourg, Marcetta Y. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 3710 |
| a | 13.352 ± 0.005 Å |
| b | 13.623 ± 0.005 Å |
| c | 24.074 ± 0.008 Å |
| α | 92.828 ± 0.005° |
| β | 94.41 ± 0.005° |
| γ | 99.584 ± 0.005° |
| Cell volume | 4296 ± 3 Å3 |
| Cell temperature | 150.15 K |
| Ambient diffraction temperature | 150.15 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 | 0.1091 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.2135 |
| Weighted residual factors for all reflections included in the refinement | 0.2317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185144 (current) | 2016-08-07 | cif/ Updating files of 1542583, 1542584, 1542585, 1542586 Original log message: Adding full bibliography for 1542583--1542586.cif. |
1542586.cif |
| 177073 | 2016-03-01 | cif/ Adding structures of 1542583, 1542584, 1542585, 1542586 via cif-deposit CGI script. |
1542586.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.