Information card for entry 4064894

Structure parameters

• Formula: C17 H13 Fe2 N O8 S2
• Calculated formula: C17 H13 Fe2 N O8 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(cc1)C(=O)OCC)(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: 7.6179 ± 0.0015 Å
• b: 9.856 ± 0.002 Å
• c: 14.494 ± 0.003 Å
• α: 70.78 ± 0.03°
• β: 81.15 ± 0.03°
• γ: 83.22 ± 0.03°
• Cell volume: 1012.7 ± 0.4 ų
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No