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Information card for entry 4078139
Preview
| Coordinates | 4078139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H36 Fe2 O5 P2 S2 |
|---|---|
| Calculated formula | C40 H36 Fe2 O5 P2 S2 |
| SMILES | [Fe]12([Fe]34([P](c5ccccc5)(c5ccccc5)CC[P]3(c3ccccc3)c3ccccc3)([S]1CC(OCc1ccccc1)C[S]24)C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis, Characterization, and Electrochemical Properties of Benzyloxy-Functionalized Diiron 1,3-Propanedithiolate Complexes Relevant to the Active Site of [FeFe]-Hydrogenases |
| Authors of publication | Song, Li-Cheng; Gao, Wei; Luo, Xiang; Wang, Zhi-Xuan; Sun, Xiao-Jing; Song, Hai-Bin |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3324 |
| a | 11.158 ± 0.012 Å |
| b | 22.76 ± 0.02 Å |
| c | 14.644 ± 0.015 Å |
| α | 90° |
| β | 97.067 ± 0.014° |
| γ | 90° |
| Cell volume | 3691 ± 6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.1049 |
| Residual factor for significantly intense reflections | 0.0797 |
| Weighted residual factors for significantly intense reflections | 0.2242 |
| Weighted residual factors for all reflections included in the refinement | 0.2358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178670 (current) | 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 4/07/81. |
4078139.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078139.cif |
| 57723 | 2012-05-18 | cif/ Adding structures of 4078136, 4078137, 4078138, 4078139, 4078140 via cif-deposit CGI script. |
4078139.cif |
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Users of the data should acknowledge the original authors of the
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