Information card for entry 4072986

Structure parameters

• Formula: C8 H4 Fe2 O6 S3
• Calculated formula: C8 H4 Fe2 O6 S3
• 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: 6.877 ± 0.003 Å
• b: 13.49 ± 0.005 Å
• c: 7.975 ± 0.003 Å
• α: 90°
• β: 107.903 ± 0.006°
• γ: 90°
• Cell volume: 704 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No