Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070237
Preview
| Coordinates | 4070237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H8 Fe2 O7 S2 |
|---|---|
| Calculated formula | C11 H8 Fe2 O7 S2 |
| SMILES | [Fe]12([Fe]3([S]1CC1(C[S]23)COC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Preparation and Characterization of Homologous Diiron Dithiolato, Diselenato, and Ditellurato Complexes: [FeFe]-Hydrogenase Models |
| Authors of publication | Harb, Mohammad K.; Apfel, Ulf-Peter; Kübel, Joachim; Görls, Helmar; Felton, Greg A. N.; Sakamoto, Taka; Evans, Dennis H.; Glass, Richard S.; Lichtenberger, Dennis L.; El-khateeb, Mohammad; Weigand, Wolfgang |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 23 |
| Pages of publication | 6666 |
| a | 8.7511 ± 0.0003 Å |
| b | 9.3583 ± 0.0004 Å |
| c | 10.2267 ± 0.0003 Å |
| α | 100.509 ± 0.002° |
| β | 91.881 ± 0.002° |
| γ | 110.795 ± 0.002° |
| Cell volume | 765.48 ± 0.05 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0279 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0614 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4070237.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070237.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070237.cif |
| 40651 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070237, 4070238, 4070239 via cif-deposit CGI script. |
4070237.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.