Information card for entry 4073681

Structure parameters

• Formula: C12 H11 Fe2 N O7 S3
• Calculated formula: C12 H11 Fe2 N O7 S3
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)CCSC(=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: 20.431 ± 0.002 Å
• b: 14.3819 ± 0.0017 Å
• c: 12.9839 ± 0.0015 Å
• α: 90°
• β: 99.376 ± 0.002°
• γ: 90°
• Cell volume: 3764.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No