Information card for entry 4073680

Structure parameters

• Formula: C10 H9 Fe2 N O7 S2
• Calculated formula: C10 H9 Fe2 N O7 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)CCO)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Structural Characterization, and Some Properties of New N-Functionally Substituted Diiron Azadithiolate Complexes as Biomimetic Models of Iron-Only Hydrogenases
• Authors of publication: Song, Li-Cheng; Yin, Bang-Shao; Li, Yu-Long; Zhao, Li-Qun; Ge, Jian-Hua; Yang, Zhi-Yong; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 4921
• a: 8.872 ± 0.003 Å
• b: 9.166 ± 0.003 Å
• c: 10.099 ± 0.003 Å
• α: 78.427 ± 0.005°
• β: 82.422 ± 0.005°
• γ: 81.789 ± 0.005°
• Cell volume: 791.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No