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Information card for entry 4122588
Preview
| Coordinates | 4122588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H21 Fe2 O5 P S2 |
|---|---|
| Calculated formula | C14 H21 Fe2 O5 P S2 |
| SMILES | C(#[O])[Fe]12(C#[O])([P](C)(C)C)[S]3CC(C[S]1[Fe]23(C#[O])(C#[O])C#[O])C(C)C |
| Title of publication | Electronic control of the protonation rates of Fe-Fe bonds. |
| Authors of publication | Jablonskytė, Aušra; Webster, Lee R.; Simmons, Trevor R.; Wright, Joseph A.; Pickett, Christopher J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 37 |
| Pages of publication | 13038 - 13044 |
| a | 7.4894 ± 0.0006 Å |
| b | 9.0289 ± 0.0008 Å |
| c | 14.741 ± 0.0013 Å |
| α | 88.6 ± 0.006° |
| β | 78.742 ± 0.006° |
| γ | 83.721 ± 0.006° |
| Cell volume | 971.75 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0605 |
| Weighted residual factors for all reflections included in the refinement | 0.0621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179027 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25. |
4122588.cif |
| 127065 | 2014-11-12 | cif/ Updating files of 4122577, 4122578, 4122579, 4122580, 4122581, 4122582, 4122583, 4122584, 4122585, 4122586, 4122587, 4122588, 4122589 Original log message: Adding full bibliography for 4122577--4122589.cif. |
4122588.cif |
| 123296 | 2014-09-07 | cif/ Adding structures of 4122577, 4122578, 4122579, 4122580, 4122581, 4122582, 4122583, 4122584, 4122585, 4122586, 4122587, 4122588, 4122589 via cif-deposit CGI script. |
4122588.cif |
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Users of the data should acknowledge the original authors of the
structural data.