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Information card for entry 7034480
Preview
| Coordinates | 7034480.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H24 Fe2 O9 P2 S2 |
|---|---|
| Calculated formula | C19 H24 Fe2 O9 P2 S2 |
| SMILES | [Fe]12([Fe]3([S]1CP(=O)(C[S]23)c1ccccc1)([P](OCC)(OCC)OCC)(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Ligand effects on the electrochemical behavior of [Fe2(CO)5(L){μ-(SCH2)2(Ph)P[double bond, length as m-dash]O}] (L = PPh3, P(OEt)3) hydrogenase model complexes. |
| Authors of publication | Almazahreh, Laith R.; Imhof, Wolfgang; Talarmin, Jean; Schollhammer, Philippe; Görls, Helmar; El-Khateeb, Mohammad; Weigand, Wolfgang |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 16 |
| Pages of publication | 7177 - 7189 |
| a | 7.6319 ± 0.0005 Å |
| b | 11.2407 ± 0.0007 Å |
| c | 16.2017 ± 0.0011 Å |
| α | 86.524 ± 0.004° |
| β | 83.504 ± 0.003° |
| γ | 70.792 ± 0.003° |
| Cell volume | 1303.7 ± 0.15 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.0809 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1731 |
| Weighted residual factors for all reflections included in the refinement | 0.1857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180050 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/44. |
7034480.cif |
| 138648 | 2015-06-07 | cif/ Updating files of 7034479, 7034480 Original log message: Adding full bibliography for 7034479--7034480.cif. |
7034480.cif |
| 134173 | 2015-03-20 | cif/ Adding structures of 7034479, 7034480 via cif-deposit CGI script. |
7034480.cif |
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Users of the data should acknowledge the original authors of the
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