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Information card for entry 4064893
Preview
Coordinates | 4064893.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H11 Fe2 N O8 Se2 |
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Calculated formula | C16 H11 Fe2 N O8 Se2 |
SMILES | [Se]12[Fe]3([Se]([Fe]13(C#[O])(C#[O])C#[O])CN(C2)C(=O)OCc1ccccc1)(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 | 7.8497 ± 0.0016 Å |
b | 9.331 ± 0.0019 Å |
c | 14.466 ± 0.003 Å |
α | 100.16 ± 0.03° |
β | 100.19 ± 0.03° |
γ | 100.86 ± 0.03° |
Cell volume | 999.8 ± 0.4 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 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 | 0.0512 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.0682 |
Weighted residual factors for all reflections included in the refinement | 0.0733 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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