Information card for entry 4072988

Structure parameters

• Formula: C16 H22 Fe2 N2 O4 S3
• Calculated formula: C16 H9 Fe2 N2 O4 S3.01
• SMILES: [Fe]12([Fe]3([S]1CSC[S]23)(C#[O])(C#[O])C#[N]C(C)(C)C)(C#[O])(C#[O])C#[N]C(C)(C)C
• Title of publication: Diiron Thiadithiolates as Active Site Models for the Iron-Only Hydrogenases: Synthesis, Structures, and Catalytic H2Production
• Authors of publication: Song, Li-Cheng; Yang, Zhi-Yong; Hua, Yu-Juan; Wang, Hu-Ting; Liu, Yang; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 2106
• a: 9.694 ± 0.004 Å
• b: 20.457 ± 0.007 Å
• c: 12.137 ± 0.004 Å
• α: 90°
• β: 99.063 ± 0.005°
• γ: 90°
• Cell volume: 2376.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No