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Information card for entry 7006142
Preview
| Coordinates | 7006142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | pdt-phen |
|---|---|
| Chemical name | pdt-phen |
| Formula | C19 H14 Fe2 N2 O4 S2 |
| Calculated formula | C19 H14 Fe2 N2 O4 S2 |
| SMILES | C(#[O])[Fe]123([n]4cccc5ccc6ccc[n]1c6c45)[S]1CCC[S]2[Fe]31(C#[O])(C#[O])C#[O] |
| Title of publication | Use of 1,10-phenanthroline in diiron dithiolate derivatives related to the [Fe-Fe] hydrogenase active site. |
| Authors of publication | Orain, Pierre-Yves; Capon, Jean-François; Kervarec, Nelly; Gloaguen, Frédéric; Pétillon, François; Pichon, Roger; Schollhammer, Philippe; Talarmin, Jean |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 34 |
| Pages of publication | 3754 - 3756 |
| a | 13.8778 ± 0.001 Å |
| b | 7.515 ± 0.0006 Å |
| c | 18.8451 ± 0.0013 Å |
| α | 90° |
| β | 102.196 ± 0.007° |
| γ | 90° |
| Cell volume | 1921 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179765 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/61. |
7006142.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006142.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006142.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7006142.cif |
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