Information card for entry 4064896

Structure parameters

• Formula: C16 H11 Fe2 N O7 Se2
• Calculated formula: C16 H11 Fe2 N O7 Se2
• SMILES: [Se]12[Fe]3([Se]([Fe]13(C#[O])(C#[O])C#[O])CN(C2)C(=O)Cc1ccccc1)(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: 14.87 ± 0.003 Å
• b: 10.359 ± 0.002 Å
• c: 20.674 ± 0.004 Å
• α: 90°
• β: 105.36 ± 0.03°
• γ: 90°
• Cell volume: 3070.8 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No