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Information card for entry 4079684
Preview
| Coordinates | 4079684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 Cl4 Fe2 O6 S2 |
|---|---|
| Calculated formula | C12 Cl4 Fe2 O6 S2 |
| SMILES | [Fe]12([Fe]3([S]1c1c([S]23)c(Cl)c(Cl)c(Cl)c1Cl)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Cyclic Voltammetric Studies of Chlorine-Substituted Diiron Benzenedithiolato Hexacarbonyl Electrocatalysts Inspired by the [FeFe]-Hydrogenase Active Site |
| Authors of publication | Donovan, Elizabeth S.; McCormick, Joseph J.; Nichol, Gary S.; Felton, Greg A. N. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 23 |
| Pages of publication | 8067 |
| a | 7.6077 ± 0.0005 Å |
| b | 8.8047 ± 0.0006 Å |
| c | 14.9168 ± 0.0006 Å |
| α | 82.808 ± 0.004° |
| β | 80.371 ± 0.004° |
| γ | 65.763 ± 0.006° |
| Cell volume | 896.49 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0368 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0539 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204142 (current) | 2017-12-10 | cif/4/ Updating space group information in entries 4002697, 4029833, 4032889, 4032993, 4033074, 4079684, 4084156, 4084158, 4084161, 4084162, 4084163, 4085827, 4085828, 4085887, 4087264. |
4079684.cif |
| 178685 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/96. |
4079684.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079684.cif |
| 72526 | 2013-01-21 | cif/ Adding structures of 4079684 via cif-deposit CGI script. |
4079684.cif |
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Users of the data should acknowledge the original authors of the
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