Information card for entry 4073683

Structure parameters

• Formula: C12 H11 Fe2 N O8 S2
• Calculated formula: C12 H11 Fe2 N O8 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)CCOC(=O)C)(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: 7.5467 ± 0.0012 Å
• b: 11.5639 ± 0.0014 Å
• c: 11.648 ± 0.0013 Å
• α: 116.801 ± 0.008°
• β: 90.823 ± 0.007°
• γ: 102.403 ± 0.008°
• Cell volume: 878.9 ± 0.2 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: 0.0347
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No