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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4064898.html
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Users of the data should acknowledge the original authors of the
structural data.