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Information card for entry 4064898
Preview
| Coordinates | 4064898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H27 Fe6 N3 O24 S6 |
|---|---|
| Calculated formula | C39 H27 Fe6 N3 O24 S6 |
| SMILES | [Fe]12([Fe]3([S]1CN(C[S]23)CCOC(=O)c1cc(cc(c1)C(=O)OCCN1C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C(=O)OCCN1C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis and Characterization of Single, Double, and Triple Butterfly [2Fe2E] (E = Se, S) Cluster Complexes Related to the Active Site of [FeFe]-Hydrogenases |
| Authors of publication | Gao, Wei; Song, Li-Cheng; Yin, Bang-Shao; Zan, Hui-Ning; Wang, De-Fu; Song, Hai-Bin |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 15 |
| Pages of publication | 4097 |
| a | 39.742 ± 0.008 Å |
| b | 20.337 ± 0.004 Å |
| c | 13.912 ± 0.003 Å |
| α | 90° |
| β | 109.76 ± 0.03° |
| γ | 90° |
| Cell volume | 10582 ± 4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178542 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/48. |
4064898.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064898.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064898.cif |
| 33081 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064891, 4064892, 4064893, 4064894, 4064895, 4064896, 4064897, 4064898 via cif-deposit CGI script. |
4064898.cif |
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